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At least 1,045 records · Page 58

Enhanced Light Outcoupling from OLEDs Fabricated on Novel Low-Cost Patterned Plastic Substrates of Varying Periodicity

OLEDs continue to make strides in display applications, but their commercial utilization in solid-state lighting (SSL) is lagging. An ongoing challenge, in particular for manufacturing, is the need for enhanced efficiency and hence the necessity to increase in an inexpensive approach the extraction of the light generated inside the OLED into the forward (viewing) hemisphere. In conventional OLEDs fabricated on a transparent flat anode coated on glass, the external quantum efficiency (EQE) is only ~20%. About 50% of the light is lost to internal waveguiding in the high refractive index (RI) organic + ITO anode layers and to surface plasmon polaritons (SPPs) at the organic/metal cathode interface. Another ~30% of the light is externally waveguided in the substrate to its edges. While extraction of the externally waveguided light is commonly addressed by adding a microlens array (MLA) or a scattering layer at the substrate’s air-side, light outcoupling increases by only ~1.6-1.7x (vs up to 2.5x in improving from ~20% to ~50%). The use of a hemispherical lens or an index matching fluid (IMF) at the substrate/photodetector (PD) interface increases the outcoupling by at least 2x; these approaches however, are not viable industrially, and even a MLA is sometimes undesirable due to its non-planar, scattering structure. In multi-stack tandem OLEDs, where the metal cathode is far from the emitting zone(s), the impact of photons loss to SPPs decreases. Our project addressed the ~50% loss to the internally waveguided light and SPPs. We evaluated OLEDs fabricated on patterned or planarized plastic substrates manufactured in a cost-effective approach compatible with a roll-to-roll (R2R) process. The OLEDs were either (i) patterned to various degrees depending on the pitch a and height or depth h of the pattern features or (ii) planar, with a pattern buried under a flat high RI planarization layer. We demonstrated that the outcoupling from green patterned OLEDs reaches ~50% by mitigating plasmon–related loss and internal waveguiding, even without the addition of a MLA, a hemispherical lens, or IMF. Simulations conducted in parallel with the experimental effort demonstrated how diffraction by conformally corrugated OLEDs increases the outcoupling to >60%. Structures with varying pitch values were also simulated indicating that combining domains of varying pitch could increase outcoupling to 55-60%. Experimentally, we additionally assessed the role a and h in determining not only the OLED efficiencies, but also their structural properties, i.e., the uniformity and conformality throughout the OLED stack. As planar OLEDs are preferred over corrugated devices, we studied different patterns in plastic substrates that were planarized by a high RI formulation. Planar green OLEDs on such structures showed enhanced efficiencies with EQEs larger than 60% with the addition of an IMF (to extract the substrate mode) at the substrate/Si PD interface. White OLEDs showed EQEs of 45.5%. Plastic substrates are currently less attractive than glass substrates due to drawbacks such as permeability to water vapor and oxygen, and in some cases thermal instability. Plastic substrates however, are flexible and easy to handle unlike thin flexible glass, and once transparent thin barrier films are available, they will become more attractive; they are already of interest in medical applications. Importantly, as it is easy to generate various patterns in different plastic materials, they provide excellent means for assessing and optimizing enhancing extracting structures. Such structures can also be transferred to glass substrates with some process modifications. The technical effectiveness and economic feasibility of the project lie in the patterning of the extracting plastic substrates in an approach that is scalable to R2R manufacturing. R2R processes are of drastically lower-cost than batch or single-unit fabrication. The patterned plastic can be a part of an integrated substrate either plastic or glass, which includes also a MLA or a planar layer with embedded scattering particles, as well as a conductive metal mesh/electrode design. SSL is environmentally-friendly and as OLED SSL becomes more efficient it will reduce electricity consumption, and hence lighting cost, as well as produce less expensive attractive lighting fixtures. Our university-industry collaboration is hence of major benefit to the public as it demonstrates the feasibility of manufacturing optimized extracting substrates for highly efficient OLEDs for SSL in a future R2R process, which would drastically reduce the manufacturing cost and increase production in the USA. Moreover, newly developed methods by our team allow low-cost roll manufactured substrates to be transferred to flexible or rigid glass substrates, which solves the plastic substrate barrier issues, and when combined with device encapsulation will increase the OLEDs’ environmental stability.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

The Lightweight Integrated Solar Array and anTenna (LISA-T) Big Power for Small Spacecraft

NASA is developing a space power system using lightweight, flexible photovoltaic devices originally developed for use here on Earth to provide low cost power for spacecraft. The Lightweight Integrated Solar Array and anTenna (LISA-T) is a launch stowed, orbit deployed array on which thin-film photovoltaic and antenna elements are embedded. The LISA-T system is deployable, building upon NASA's expertise in developing thin-film deployable solar sails such the one being developed for the Near Earth Asteroid Scout project which will fly in 2018. One of the biggest challenges for the NEA Scout, and most other spacecraft, is power. There simply isn't enough of it available, thus limiting the range of operation of the spacecraft from the Sun (due to the small surface area available for using solar cells), the range of operation from the Earth (low available power with inherently small antenna sizes tightly constrain the bandwidth for communication), and the science (you can only power so many instruments with limited power). The LISA-T has the potential to mitigate each of these limitations, especially for small spacecraft. Inherently, small satellites are limited in surface area, volume, and mass allocation; driving competition between their need for power and robust communications with the requirements of the science or engineering payload they are developed to fly. LISA-T is addressing this issue, deploying large-area arrays from a reduced volume and mass envelope - greatly enhancing power generation and communications capabilities of small spacecraft and CubeSats. The problem is that these CubeSats can usually only generate between 7W and 50W of power. The power that can be generated by the LISA-T ranges from tens of watts to several hundred watts, at a much higher mass and stowage efficiency. A matrix of options are in development, including planar (pointed) and omnidirectional (non-pointed) arrays. The former is seeking the highest performance possible while the latter is seeking GN&C simplicity. Options for leveraging both high performance, 'typical cost' triple junction thin-film solar cells as well as moderate performance, low cost cells are being developed. Alongside, UHF (ultrahigh frequency), S-band, and X-band antennas are being integrated into the array to move their space claim away from the spacecraft and open the door for more capable multi-element antenna designs such as those needed for spherical coverage and electronically steered phase arrays.

Space Exploration↗

Compositional variability of the Martian surface

Spectral reflectance data from Viking Landers and Orbiters and from telescopic observations were analyzed with the objective of isolating compositional information about the Martian surface and assessing compositional variability. Two approaches were used to calibrate the data to reflectance to permit direct comparisons with laboratory reference spectra of well characterized materials. In Viking Lander multispectral images (six spectral bands) most of the spectral variation is caused by changes in lighting geometry within individual scenes, from scene to scene, and over time. Lighting variations are both wavelength independent and wavelength dependent. By calibrating lander image radiance values to reflectance using spectral mixture analysis, the possible range of compositions was assessed with reference to a collection of laboratory samples, also resampled to the lander spectral bands. All spectra from the lander images studied plot (in six-space) within a planar triangle having at the apexes the respective spectra of tan basaltic palagonite, gray basalt, and shale. Within this plane all lander spectra fit as mixtures of these three endmembers. Reference spectra that plot outside of the triangle are unable to account for the spectral variation observed in the images.

Adams, John B.↗

Laser-Induced Fluorescence Velocity Measurements in Supersonic Underexpanded Impinging Jets

We report on an application of nitric oxide (NO) flow-tagging velocimetry to impinging underexpanded jet flows issuing from a Mach 2.6 nozzle. The technique reported herein utilizes a single laser, single camera system to obtain planar maps of the streamwise component of velocity. Whereas typical applications of this technique involve comparing two images acquired at different time delays, this application uses a single image and time delay. The technique extracts velocity by assuming that particular regions outside the jet flowfield have negligible velocity and may therefore serve as a stationary reference against which to measure motion of the jet flowfield. By taking the average of measurements made in 100 single-shot images for each flow condition, streamwise velocities of between -200 and +1,000 m/s with accuracies of between 15 and 50 m/s are reported within the jets. Velocity measurements are shown to explain otherwise seemingly anomalous impingement surface pressure measurements.

Inman, Jennifer A.↗

Computational study of three dimensional viscous flow through a turbine cascade using a multi-domain spectral technique

The three dimensional viscous flow through a planar turbine cascade is numerically simulated by direct solution of the incompressible Navier-Stokes equations. Flow dependence in the spanwise direction is represented by direct expansion in Chebyshev polynomials, while the discretization on planes parallel to the endwalls is accomplished using the spectral element method. Elemental mapping from the physical to the computational space uses an algebraic mapping technique. A fractional time stepping method that consists of an explicit nonlinear convective step, an implicit pressure correction step, and an implicit viscous step is used to advance the Navier-Stokes equations forward in time. Results computed at moderate Reynolds numbers show a three dimensional endwall flow separation, a midspan separation of the blade suction surface boundary layer, and other three-dimensional features such as the presence of a saddle point flow in the endwall region. In addition, the computed skin friction lines are shown to be orthogonal to the surface vorticity lines, demonstrating the accuracy achievable in the present method.

Renaud, Earl W.↗

Two-Frequency RF Fields Induced Multipactor in Coaxial Transmission Lines

Multipactor is a nonlinear discharge phenomenon that occurs in vacuum RF systems, potentially leading to signal distortion, power loss, and even permanent damage to high-power components. This study presents a detailed investigation of two-surface multipactor in coaxial transmission lines under two-frequency excitation, using one-dimensional (1D) Monte Carlo simulations validated by three-dimensional (3D) Particle-in-Cell (PIC) results and experimental data. Introducing a second carrier mode is shown to suppress multipactor by reshaping and shrinking the susceptibility region, with the extent and location of suppression strongly dependent on the device aspect ratio and the relative phase of the second mode. Distinct suppression patterns emerge across different frequency–gap distance (fd) regimes, and in certain cases, susceptibility expansion is also observed. The study identifies and distinguishes pure and mixed multipactor modes in coaxial geometry, where analytical mode boundaries are not readily defined. Unlike planar systems, pure-mode regions in coaxial structures overlap with mixed-mode domains, complicating classification. Image charge forces are found to have minimal effect on susceptibility thresholds but do influence electron growth rates. These findings provide new insights into waveform-driven control of multipactor in high-power RF systems.

43 PARTICLE ACCELERATORS↗

Elastic plastic fracture mechanics methodology for surface cracks

The Elastic Plastic Fracture Mechanics Methodology has evolved significantly in the last several years. Nevertheless, some of these concepts need to be extended further before the whole methodology can be safely applied to structural parts. Specifically, there is a need to include the effect of constraint in the characterization of material resistance to crack growth and also to extend these methods to the case of 3D defects. As a consequence, this project was started as a 36 month research program with the general objective of developing an elastic plastic fracture mechanics methodology to assess the structural reliability of pressure vessels and other parts of interest to NASA which may contain flaws. The project is divided into three tasks that deal with (1) constraint and thickness effects, (2) three-dimensional cracks, and (3) the Leak-Before-Burst (LBB) criterion. This report period (March 1994 to August 1994) is a continuation of attempts to characterize three dimensional aspects of fracture present in 'two dimensional' or planar configuration specimens (Chapter Two), especially, the determination of, and use of, crack face separation data. Also, included, are a variety of fracture resistance testing results (J(m)R-curve format) and a discussion regarding two materials of NASA interest (6061-T651 Aluminum alloy and 1N718-STA1 nickel-base super alloy) involving a bases for like constraint in terms of ligament dimensions, and their comparison to the resulting J(m)R-curves (Chapter Two).

Ernst, Hugo A.↗

Efficiency enhancement in Si solar cell using 1D quasi-periodic antireflection coating

In order to enhance the efficiency of thin-film Si solar cell, two well-known Fibonacci and Thue–Morse sequences of 1D quasi-periodic structures have been considered to achieve a broadband (300–1100 nm) planar antireflection coating, in this article. As almost non-absorbing materials in the solar spectrum, TiO{sub 2} and SiO{sub 2} with optimized thicknesses are considered to eliminate the reflections in the front side of the solar cell. An optimized bilayer antireflection coating with thicknesses of 54.4 nm and 85.6 nm respectively for the TiO{sub 2} and SiO{sub 2} layers has been obtained. Considering material dispersion and solar power spectrum (AM1.5), maximum efficiency enhancements of 42.78%, 46.15%, and 50% have been achieved for the 3 µm thin-film Si solar cell using the FC(3,1) structure which correspond to the cells without any recombination, with bulk recombination, and with bulk and surface recombinations, respectively. The proposed quasi-periodic multilayer antireflection structures have been investigated and optimized using the TMM and FDTD methods. The electrical characteristic of the design is studied by the drift–diffusion method after extracting the electron–hole pair generation. Also, the stability of the performance of the proposed ARC against induced roughness in practice has been investigated and discussed.

14 SOLAR ENERGY↗

Hot-electron generation at direct-drive ignition-relevant plasma conditions at the National Ignition Facility

Laser–plasma interaction instabilities can be detrimental for direct-drive inertial confinement fusion by generating high-energy electrons that preheat the target. Moreover, an experimental platform has been developed and fielded on the National Ignition Facility to investigate hot-electron production from laser–plasma instabilities at direct-drive ignition-relevant conditions. The radiation-hydrodynamic code DRACO has been used to design planar-target experiments that generate plasma and interaction conditions comparable to direct-drive ignition designs: I L ~10 15 W/cm 2 , T e > 3 keV, and density-gradient scale lengths of L n ~ 600 μ m in the quarter-critical density region. The hot-electron properties were inferred by comparing the experimentally observed hard x-ray spectra to Monte Carlo simulations of hard x-ray emission from hot electrons depositing energy in the target. Hot-electron temperatures of ~40 keV to 60 keV and the fraction of laser energy converted to hot electrons of ~0.5% to 5% were inferred in plastic targets for laser intensities at the quarter-critical density surface of (~4 to 14) × 10 14 W/cm 2 . The use of silicon ablators was found to mitigate the hot-electron preheat by increasing the threshold laser intensity for hot-electron generation from ~3.5 × 10 14 W/cm 2 in plastic to ~6 × 10 14 W/cm 2 in silicon. The overall hot-electron production is further reduced in silicon ablators when the intensity threshold is exceeded.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Additive manufacturing of nanotube-loaded thermosets via direct ink writing and radio-frequency heating and curing

Direct Ink Writing (DIW) is an extrusion-based additive manufacturing method where the print medium is a liquid-phase ‘ink’ dispensed out of nozzles and deposited along digitally defined paths. Conventional DIW of thermosetting resins relies on viscosity modifying agents, novel crosslinking chemistries, and/or long curing schedules in an oven. Here we demonstrate the use of a co-planar radio frequency applicator to generate an electric field, which can be used to rapidly heat and cure nano-filled composite resins as they are printed. This method avoids the need for an oven or post- curing step. This process consists of a sequential print-and-cure cycle which allows for printing of high-resolution, multi-layered structures. Every extruded layer is partially cured using RF before depositing the next layer; this allows the printed part to maintain structural integrity. The process enables both increased throughput and decreased touch time relative to traditional manufacturing. Commercial epoxy resin with varied nano-filler loadings were examined as DIW candidates. After printing, the thermo-mechanical properties, surface finish, and shape retention of RF-cured samples were comparable to conventionally cured samples. Furthermore, this method of manufacturing establishes RF heating as a suitable alternative to conventional methods, facilitating rapid, free-form processing of thermosetting resins without a mold.

36 MATERIALS SCIENCE↗

Transient-mode liquid phase epitaxial growth of GaAs on GaAs-coated Si substrates prepared by migration-enhanced molecular beam epitaxy

Planar oxide-maskless growth of GaAs was demonstrated by transient-mode liquid phase epitaxy (TMLPE) on GaAs-coated Si substrates that were prepared by migration-enhanced molecular beam epitaxy (MEMBE). In TMLPE, the cool substrate was brought into contact with hot melts for a short time. A GaAs layer as thick as 30 microns was grown in 10 sec. The etch pits observed in TMLPE-grown layers became longer in one direction and decreased in density with increasing the TMLPE epilayer thickness. The density of etch pits in a 20 micron-thick layer was approximately 5 x 10 the 6th/sq cm. Strong bandgap emission elliptically polarized with a major axis perpendicular to the surface was observed at about 910 nm, while deep-level emission from the TMLPE/MEMBE GaAs interface was detected at 980 nm. The photoluminescence intensity divided by the carrier concentration of the TMLPE-grown layer was about 270 times larger than that of the MEMBE-grown layer used as a substrate.

Nakamura, Shuji↗

Viscous Shock-Layer Analysis of Two-Dimensional and Axisymmetric Flows

Results are obtained for cylindrical leading edges of proposed transatmospheric vehicles by employing a two-dimensional viscous shock-layer code for nonequilibrium gas flows. The accuracy and efficiency of the planar code is verified through detailed comparisons with other predictions. This study includes results for 6-deg half-angle bodies with nose radii ranging from 0.01 to 2.0 ft for both cylindrically blunted wedges and spherically blunted cones (included for comparison). Some results are presented as a ratio of the noncatalytic to the corresponding fully catalytic heating value to illustrate the maximum potential for a heating reduction in dissociated nonequilibrium flows. Generally, this ratio and the individual heating rates are smaller for cylindrically blunted wedges with small nose radii as compared to the spherically blunted cones (for the same nose radius). Therefore, a larger potential exists for heating reduction in cylindrically blunted as compared with the spherically blunted surfaces. However, the results presented at higher altitudes (where the slip effects become important) show that the spherically, blunted nose gives lower stagnation-point heating due to stronger merged shock-layer effects as compared with a cylindrically blunted nose.

Gupta, Roop N.↗

Diffusion Flame Extinction in a Low Strain Flow

Diffusion flames are of great interest in fire safety and many industrial processes. Many parameters significantly affect the flame structure, shape and stability, of particular importance are the constraints imposed by geometrical boundaries. Physical boundaries determine the characteristics of the flow, affect heat, fuel, and oxidizer transport from and towards the flame and can act as heat sinks or heat sources. As a result, the existence of a flame, its shape and nature are intimately related to the geometrical characteristics of the environment that surrounds it. The counter-flow configuration provides a constant strain flow, therefore, is ideal to study the structure of diffusion flames. Most studies have concentrated on the high velocity, high strain limit, since buoyantly induced instabilities will disintegrate the planar flame as the velocity decreases. Only recently, experimental studies in micro-gravity conditions have begun to explore the low strain regimes. The main objective of these on-going studies is to determine the effect of radiative heat losses and variable strain on the structure and radiation-induced extinction of diffusion flames. For these programs, size, geometry, and experimental conditions have been chosen to keep the flame unaffected by the physical boundaries. Whether is the burning of condensed or gaseous fuels, for most real situations the boundaries impose a significant effect on the nature of the flame. There is, therefore, a need to better understand the effect that geometrical constraints (i.e. flow nonperpendicular to a fuel surface, heat losses to the boundaries, etc.) might have on the final characteristics of a diffusion flame. Preliminary experiments have shown that, in the absence of gravity, and depending on the distance from the flame to the boundary, three characteristically different regimes can be observed. Close to the boundary, the flame is parabolic, very thin and blue, almost soot-less. Diffusion is the main mechanism controlling fuel transport to the reaction zone, conduction towards the inlets is the main source of heat losses. As the distance increases the flame becomes linear and thickens, remaining blue at the oxidizer side and turning yellow at the fuel side. Here, convection brings fuel and oxidizer together and the reaction occurs in the viscous layer formed between the fuel and oxidizer streams. This region corresponds to the characteristic counter-flow flame where conduction and convection become negligible forms of heat losses and radiation becomes dominant. The flame in the third (mixed) region, between the two others, results from the combination of the scenarios presented above.

Sutula, Jason↗

Achieving High Stability and Performance in P2-Type Mn-Based Layered Oxides with Tetravalent Cations for Sodium-Ion Batteries

We report P2-type sodium-manganese-based layered cathodes, owing to their high capacity from both cationic and anionic redox, are a potential candidate for Na-ion batteries to replace Li-ion technology in certain applications. Still, the structure instability originates from irreversible oxygen redox at high voltage remains a challenge. Here, a high sustainability cobalt-free P2- Na 0.72 Mn 0.75 Li 0.24 X 0.01 O 2 (X= Ti/Si) cathode is developed. The outstanding capacity retention and voltage retention after 150 cycles are obtained in Na half-cells. Our finding shows Ti locates on the surface while Si diffuses to the bulk of the particles. Thus, Ti can act as protective layer that alleviate side reactions in carbonate-based electrolyte. Meanwhile, Si can regulate the local electronic structure and suppress oxygen redox activities. Notably, full-cells with hard carbon (≈300-335 Whkg -1 based on the cathode mass) deliver the capacity retention of 83% for P2- Na 0.72 Mn 0.75 Li 0.24 Si 0.01 O 2 and 66% for P2-Na 0.72 Mn 0.75 Li 0.24 Ti 0.01 O 2 after 500 cycles; this electrochemical stability is the best compared to other reported cathodes based on oxygen redox at present. The superior cycle performance also stems from the ability to inhibit microcracking and planar gliding within the particles. Altogether, this finding offers new composition towards developing high performance low-cost cathodes for Na-ion batteries and highlights the unique role of Ti/Si ions.

25 ENERGY STORAGE↗

Intern Summary Reports

Topics covered include: Probe Station Antenna Range; LERCIP 2004 Summary; L.E.R.C.I.P. Internship Summary; Hubble Space Telescope Bi-Stem Thermal Shield Analyses; GRABER - the Duct Tape of Space and JIMO Heat Conducting Foam; CDF and PDF Comparison Between Humacao, Puerto Rico and Florida; Development of the On-board Aircraft Network; Development of the Planar Inlet Design and Analysis Process (PINDAP); An Overview of My 2004 Summer Internship [Non-destructive Evaluation]; My Summer Experience as an Administrative Officer Assistant [in the Safety and Assurance Directorate Office]; Programming an Experiment Control System; Reducing the Cation Exchange Capacity of Lithium Clay to Form Better Dispersed; Polymer-Clay Nanocomposites; Feasibility of EB Welded Hastelloy X and Combination of Refractory Metals; My Work in the NASA Glenn History Office and Records Management Office; Education, Technology, and Media: A Peak into My Summer Internship at NASA Glenn Research Center in Cleveland, Ohio; [The Engineering and Technical Services Directorate at the Glenn Research Center]; Drinking Water Database; Design of an EXB Probe; and Texturing Carbon-carbon Composite Radiator Surfaces Utilizing Atomic Oxygen.

Source record↗

Carbon Nanofiber-Based, High-Frequency, High-Q, Miniaturized Mechanical Resonators

High Q resonators are a critical component of stable, low-noise communication systems, radar, and precise timing applications such as atomic clocks. In electronic resonators based on Si integrated circuits, resistive losses increase as a result of the continued reduction in device dimensions, which decreases their Q values. On the other hand, due to the mechanical construct of bulk acoustic wave (BAW) and surface acoustic wave (SAW) resonators, such loss mechanisms are absent, enabling higher Q-values for both BAW and SAW resonators compared to their electronic counterparts. The other advantages of mechanical resonators are their inherently higher radiation tolerance, a factor that makes them attractive for NASA s extreme environment planetary missions, for example to the Jovian environments where the radiation doses are at hostile levels. Despite these advantages, both BAW and SAW resonators suffer from low resonant frequencies and they are also physically large, which precludes their integration into miniaturized electronic systems. Because there is a need to move the resonant frequency of oscillators to the order of gigahertz, new technologies and materials are being investigated that will make performance at those frequencies attainable. By moving to nanoscale structures, in this case vertically oriented, cantilevered carbon nanotubes (CNTs), that have larger aspect ratios (length/thickness) and extremely high elastic moduli, it is possible to overcome the two disadvantages of both bulk acoustic wave (BAW) and surface acoustic wave (SAW) resonators. Nano-electro-mechanical systems (NEMS) that utilize high aspect ratio nanomaterials exhibiting high elastic moduli (e.g., carbon-based nanomaterials) benefit from high Qs, operate at high frequency, and have small force constants that translate to high responsivity that results in improved sensitivity, lower power consumption, and im - proved tunablity. NEMS resonators have recently been demonstrated using topdown, lithographically fabricated ap - proaches to form cantilever or bridgetype structures. Top-down approaches, however, rely on complicated and expensive e-beam lithography, and often require a release mechanism. Reso - nance effects in structures synthesized using bottom-up approaches have also recently been reported based on carbon nanotubes, but such approaches have relied on a planar two-dimensional (2D) geometry. In this innovation, vertically aligned tubes synthesized using a bottom- up approach have been considered, where the vertical orientation of the tubes has the potential to increase integration density even further. The simulation of a vertically oriented, cantilevered carbon nanotube was performed using COMSOL Multi - physics, a finite element simulation package. All simulations were performed in a 2D geometry that provided consistent results and minimized computational complexity. The simulations assumed a vertically oriented, cantilevered nanotube of uniform density (1.5 g/cu cm). An elastic modulus was assumed to be 600 GPa, relative permittivity of the nanotube was assumed to be 5.0, and Poisson s ratio was assumed to be 0.2. It should be noted that the relative permittivity and Poisson s ratio for the nanotubes of interest are not known accurately. However, as in previous simulations, the relative permittivity and Poisson s ratios were treated as weak variables in the simulation, and no significant changes were recognized when these variables were varied.

Kaul, Anupama B.↗

Spin–orbit coupling of electrons on separate lanthanide atoms of Pr 2 O 2 and its singly charged cation

Although it plays a critical role in the photophysics and catalysis of lanthanides, spin–orbit coupling of electrons on individual lanthanide atoms in small clusters is not well understood. The major objective of this work is to probe such coupling of the praseodymium (Pr) 4f and 6s electrons in Pr 2 O 2 and Pr 2 O 2 +. The approach combines mass-analyzed threshold ionization spectroscopy and spin–orbit multiconfiguration second-order quasi-degenerate perturbation theory. The energies of six ionization transitions are precisely measured; the adiabatic ionization energy of the neutral cluster is 38 045 (5) cm –1 . Most of the electronic states involved in these transitions are identified as spin–orbit coupled states consisting of two or more electron spins. The electron configurations of these states are 4f 4 6s 2 for the neutral cluster and 4 f 46 s for the singly charged cation, both in planar rhombus-type structures. Finally, the spin–orbit splitting due to the coupling of the electrons on the separate Pr atoms is on the order of hundreds of wavenumbers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗