Search NASA⌕ Search

SEARCH · Search NASA

Results for “MOLECULAR ELECTRONICS”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

Electron impact excitation of methane

A crossed molecular beam-electron beam apparatus was employed to examine the excitation cross-sections of CH4. Attention was given to 20, 30, and 200 eV impact energies at angles from 8-130 deg. Spectra were obtained in the elastic and inelastic realms as well as in the ionization continuum in the 12.99-15.0 eV energy-loss range. Differential cross-sections were also determined. The results are useful for modeling the behavior of CH4 in planetary atmospheres.

Vuskovic, L.↗
DOE OSTI2025

A new quinoline-based cobalt( II ) catalyst capable of bifunctional water splitting

We report on a new water-soluble cobalt( II ) complex capable of water splitting bifunctionality, i.e., water reduction and water oxidation. The species [Co II (L Qpy )H 2 O]ClO 4 (1), where L Qpy is the deprotonated form of the new tripodal ligand N 1 ,N 1 -bis(pyridin-2-ylmethyl)-N 2 -(quinolin-8-yl)benzene-1,2-diamine, HL Qpy , was developed aiming to replace an oxidation prone methylene group by a sturdy and redox stable quinoline. The molecular and electronic structures of 1 were evaluated by multiple spectroscopic, spectrometric, electrochemical and computational methods, and detailed pre- and post-catalytic studies were conducted to ascertain the molecular nature of the conversions. Complex 1 performs water reduction at a low onset overpotential (η) of 0.65 V at pH 7, reaching TON 3h 2900 (TOF 970 h −1 ) and TON 18h 12 100 (TOF 672 h −1 ) with up to 98% faradaic efficiency (FE). Species 1 also promotes water oxidation at η = 0.34 V under pH 8, achieving TON 3h 193 (TOF 64 h −1 ) at 84% FE. Experimental and DFT results enabled us to propose reaction intermediates and mechanisms.

Lucecki, Carlos A. [Wayne State University, Detroi↗
NASA NTRS1970

Electron impact excitation of N2

Molecular nitrogen excitation under electron bombardment at auroral and airglow impact levels, using computerized Monte Carlo method

Brinkmann, R. T.↗
NASA NTRS1983

Electron impact excitation from a 1 Delta g state of molecular oxygen

First measurements of electron impact excitation on the O2 a delta-one sub g metastable state to a higher bound state, pi-one sub u, is reported. The data were taken at an incident electron energy of 500 eV and scattering angles of 0 deg to 15 deg. A superelastic electron scattering experiment was performed on the pure oxygen target gas in order to establish the composition of the discharged oxygen and to confirm the existence of delta-one sub g molecules in the interaction region. The electron-impact energy loss spectrum obtained is shown. The electronic assignment of the upper state which produces the vibrational structure was determined to be pi-one sub u by examining the potential energy curves of O2 and applying the electric dipole selection rules. The relative line intensities were obtained and used to determine the Morse potential for the pi-one sub u state.

Khakoo, M. A.↗
NASA NTRS1989

Correlation of molecular valence- and K-shell photoionization resonances with bond lengths

The relationship between the interatomic distance and the positions of valence-shell and K-shell sigma(asterisk) photoionization resonances is investigated theoretically for the molecules C2, F2, N2, O2, CO, NO, C2H2, C2H4, C2H6, HCN, H2CO, N20, CO2, and C2N2. The results of molecular-orbital computations are presented in three-dimensional diagrams, which are shown to be similar to the wave functions of a particle in a cylindrical well, confirming the validity of free-electron molecular-orbital (FEMO) approximations for modeling the potential along the symmetry axis. FEMO orbital energies and resonance positions are found to be in good agreement with previous theoretical and experimental results. Also included is a Feshbach-Fano analysis of the relevance of virtual-valence orbitals to the appearance of single-channel resonances in molecular photoionization cross sections.

Sheehy, J. A.↗
NASA NTRS1986

Effects of vibrational enhancement of N2 on the cooling rate of ionospheric thermal electrons

It is shown that the cooling rate of ionospheric thermal electrons by molecular nitrogen may be reduced by more than a factor of 3 as a result of the enhanced vibrational excitation of N2 from a number of chemical sources. Furthermore, under conditions of enhanced F region electron densities (greater than 10 to the 6 per cubic centimeter), N2 may act as a small net source rather than as a sink of electron thermal energy. The object of the study is to use results of the Atmospheric Explorer program and improved laboratory reaction rate measurements to evaluate the impact of N2 vibrational on the transfer of energy between N2 and thermal electrons.

Richards, P. G.↗
NASA NTRS2007

Electrostatic Properties of Polymers Subjected to Atmospheric Pressure Plasma Treatment; Correlation of Experimental Results with Atomistic Modeling

this study, PE, PTFE, PS and PMMA were exposed to a He+O2, APGD and pre and post treatment surface chemistries were analyzed by X-ray photoelectron spectroscopy and contact angle measurements. Semi-empirical and ab-initio calculations were performed to correlate the experimental results with sonic plausible molecular and electronic structure features of the oxidation process. For the PE and PS, significant surface oxidation showing C-O, C=O, and O-C=O bonding, and a decrease in the surface contact angles was observed. For the PTFE and PM MA, little change in the surface composition was observed. The molecular modeling calculations were performed on single and multiple oligomers and showed regardless of oxidation mechanism, e.g. -OH, =O or a combination thereof, experimentally observed levels of surface oxidation were unlikely to lead to a significant change in the electronic structure of PE and PS, and that the increased hydrophilic properties are the primary reason for the observed changes in its electrostatic behavior. Calculations for PTFE and PMMA argue strongly against significant oxidation of those materials, as confirmed by the XPS results.

Trigwell, S.↗
DOE OSTI2024

eReaxFF force field development for BaZr 0.8 Y 0.2 O 3-δ solid oxide electrolysis cells applications

The use of solid-oxide materials in electrocatalysis applications, especially in hydrogen-evolution reactions, is promising. However, further improvements are warranted to overcome the fundamental bottlenecks to enhancing the performance of solid-oxide electrolysis cells (SOECs), which is directly linked to the more-refined fundamental understanding of complex physical and chemical phenomena and mass exchanges that take place at the surfaces and in the bulk of electrocatalysis materials. Here, we developed an eReaxFF force field for barium zirconate doped with 20 mol% of yttrium, BaZr 0.8 Y 0.2 O 3-δ (BZY20) to enable a systematic, large-length-scale, and longer-timescale atomistic simulation of solid-oxide electrocatalysis for hydrogen generation. All parameters for the eReaxFF were optimized to reproduce quantum-mechanical (QM) calculations on relevant condensed phase and cluster systems describing oxygen vacancies, vacancy migrations, electron localization, water adsorption, water splitting, and hydrogen generation on the surfaces of the BZY20 solid oxide. Using the developed force field, we performed both zero-voltage (excess electrons absent) and non-zero-voltage (excess electrons present) molecular dynamics simulations to observe water adsorption, water splitting, proton migration, oxygen-vacancy migrations, and eventual hydrogen-production reactions. Based on investigations offered in the present study, we conclude that the eReaxFF force field-based approach can enable computationally efficient simulations for electron conductivity, electron leakage, and other non-zero-voltage effects on the solid oxide materials using the explicit-electron concept. Moreover, we demonstrate how the eReaxFF force field-based atomistic-simulation approach can enhance our understanding of processes in SOEC applications and potentially other renewable-energy applications.

08 HYDROGEN↗
NASA NTRS1986

On the direct and dissociative excitation of the O(3s 3S0) state by electron impact on atomic and molecular oxygen

The ratio of the cross sections for the direct and dissociative excitation of the OI(3s 3S0-2p 3P; 1304 A wavelength) transition, sigma A/sigma D, are accurately determined, and the sigma A/sigma D ratio is directly normalized to the ratio of the O(+) and O2(+) ionization cross sections using a high-density diffuse gas source, an electrostatically focused electron gun, a vacuum-ultraviolet monochromater, and a quadrupole mass spectrometer for simultaneous optical and composition measurements. Using revised sigma A(1304 A) values calculated with new calibration standards, the shape of the cross section for the excitation of the O(3s 3S0) state agrees well with previous results, though the absolute magnitude of sigma A(1304 A) is smaller than the results of Stone and Zipf (1974) by a factor of 2.8. The revised cross sections agree well with recent quantum calculations when cascade excitation of the 3s 3S0 state is taken into account.

Zipf, E. C.↗
NASA NTRS1985

Molecular orbital studies in oxidation: Sulfate formation and metal-metal oxide adhesion

The chemical mechanisms for sulfate formation from sodium chloride and sulfur trioxide, which is a product of jet fuel combustion was determined. Molten sodium sulfate leads to hot corrosion of the protective oxide layers on turbine blades. How yttrium dopants in nidkel-aluminum alloys used in turbine blades reduce the spalling rate of protective alumina films and enhance their adhesion was also determined. Two other fulfate mechanisms were deduced and structure of carbon monoxide on a clean chronium and clean platinum-titanium alloys surfaces was determined. All studies were by use of the atom superposition and electron delocalization molecular orbital (ASED-MO) theory. Seven studies were completed. Their titles and abstracts are given.

Anderson, A. B.↗
NASA NTRS1999

Computational Study of Field Initiated Surface Reactions for Synthesis of Diamond and Silicon

This project involves using quantum chemistry to simulate surface chemical reactions in the presence of an electric field for nanofabrication of diamond and silicon. A field delivered by a scanning tunneling microscope (STM) to a nanometer scale region of a surface affects chemical reaction potential energy surfaces (PES) to direct atomic scale surface modification to fabricate sub-nanometer structures. Our original hypothesis is that the applied voltage polarizes the charge distribution of the valence electrons and that these distorted molecular orbitals can be manipulated with the STM so as to change the relative stabilities of the electronic configurations over the reaction coordinates and thus the topology of the PES and reaction kinetics. Our objective is to investigate the effect of applied bias on surface reactions and the extent to which STM delivered fields can be used to direct surface chemical reactions on an atomic scale on diamond and silicon. To analyze the fundamentals of field induced chemistry and to investigate the application of this technique for the fabrication of nanostructures, we have employed methods capable of accurately describing molecular electronic structure. The methods we employ are density functional theory (DFT) quantum chemical (QC) methods. To determine the effect of applied bias on surface reactions we have calculated the QC PESs in various applied external fields for various reaction steps for depositing or etching diamond and silicon. We have chosen reactions which are thought to play a role in etching and the chemical vapor deposition growth of Si and diamond. The PESs of the elementary reaction steps involved are then calculated under the applied fields, which we vary in magnitude and configuration. We pay special attention to the change in the reaction barriers, and transition state locations, and search for low energy reaction channels which were inaccessible without the applied bias.

Musgrave, Charles Bruce↗
DOE OSTI2024

Controlled molecule injector for cold, dense, and pure molecular beams at the European x-ray free-electron laser

A permanently available molecular-beam injection setup for controlled molecules (COMO) was installed and commissioned at the small quantum systems (SQS) instrument at the European x-ray free-electron laser (EuXFEL). A b-type electrostatic deflector allows for pure state-, size-, and isomer-selected samples of polar molecules and clusters. The source provides a rotationally cold (T ≈ 1 K) and dense (ρ ≈ 10 8 cm −3 ) molecular beam with pulse durations up to 100 µs generated by a new version of the Even-Lavie valve. Here, a performance overview of the COMO setup is presented along with characterization experiments performed both with an optical laser at the Center for Free-Electron-Laser Science and with x rays at EuXFEL under burst-mode operation. COMO was designed to be attached to different instruments at the EuXFEL, in particular, the SQS and single particles, clusters, and biomolecules (SPB) instruments. This advanced controlled-molecules injection setup enables x-ray free-electron laser studies using highly defined samples with soft and hard x-ray FEL radiation for applications ranging from atomic, molecular, and cluster physics to elementary processes in chemistry and biology.

He, Lanhai↗
NASA NTRS1985

Molecular beam epitaxial growth and transmission electron microscopy studies of thin GaAs/InAs(100) multiple quantum well structures

GaAs/InAs(100) multiple interface structures involving 7.4 percent lattice mismatch have been fabricated via molecular beam epitaxy and examined via transmission electron microscopy. It is found that high-quality, dislocation-free interfaces involving such high lattice mismatch can indeed be experimentally realized for very thin layers provided proper care is given to achieve a balance between the growth kinetics and the thermodynamics leading to the equilibrium ground state of the strained layer. The compressive strain is homogeneously accommodated and a tetragonal distortion is induced in the InAs layer with a perpendicular lattice constant in close agreement with that expected on the basis of the continuum theory and elastic constants of bulk InAs.

Grunthaner, F. J.↗
DOE OSTI2025

Soft and Stretchable Thienopyrroledione–Based Polymers via Direct Arylation

π-conjugated polymers (CPs) that are concurrently soft and stretchable are needed for deformable electronics. Molecular-level modification of indacenodithiophene (IDT) copolymers, a class of CPs that exhibit high hole mobilities (μ hole ), is an approach that can help realize intrinsically soft and stretchable CPs. Numerous examples of design strategies to adjust the stretchability of CPs exist, but imparting softness is comparatively less studied. In this study, a systematic molecular weight (MW) series is constructed on a promising candidate for soft CPs, poly(indacenodithiophene-co-thienopyrroledione) (p(IDT C16- TPD C8 )), by optimizing direct arylation polymerization conditions in hopes of improving stretchability and μhole without significantly impacting softness. We found p(IDT C16- TPD C8 ) at a degree of polymerization of 32 shows high stretchability (crack onset strain, CoS > 100%) without significantly impacting softness (elastic modulus, E = 32 MPa), which to the best of our knowledge outperforms previously reported stretchable and soft CPs. To further study how molecular-level modifications impact polymer properties, a MW series of a new extended donor unit polymer, poly(indacenodithienothiophene-co-thienopyrroledione) (p(IDTT C16- TPD C8 )), was synthesized. The IDTT C16 copolymers did not result in a greater average μ hole when comparing between p(IDTT C16- TPD C8 ) and p(IDT C16- TPD C8 ) despite their higher crystallinity observed by GIWAXS. While these findings warrant further investigation, this study points toward unique charge transport properties of IDT-based polymers.

direct arylation polymerization↗
DOE OSTI2026

On the Trotter Error in Many-body Quantum Dynamics with Coulomb Potentials

Efficient simulation of many-body quantum systems is central to advances in physics, chemistry, and quantum computing, with a key question being whether the simulation cost scales polynomially with the system size. Here, in this work, we analyze many-body quantum systems with Coulomb interactions, which are fundamental to electronic and molecular systems. We prove that Trotterization for such unbounded Hamiltonians achieves a 1/4-order convergence rate, with explicit polynomial dependence on the number of particles. The result holds for all initial wavefunctions in the domain of the Hamiltonian, and the 1/4-order convergence rate is optimal, as previous work has numerically demonstrated that it can be saturated by a specific initial ground state. The main challenges arise from the many-body structure and the singular nature of the Coulomb potential. Our proof strategy differs from prior state-of-the-art Trotter analyses, addressing both difficulties in a unified framework. Our analysis treats the Coulomb potential as an unbounded operator without modification or regularization, and does not rely on spatial discretization, making it compatible with both first- and second-quantized circuit constructions.

Fang, Di [Duke Univ., Durham, NC (United States)]↗
DOE OSTI2026

Influence of thermal treatment on structure and catalytic performance of ceria-zirconia supported copper oxide (CuO x /Ce y Zr 1-y O 2 ) catalysts for CO oxidation

Copper oxide (CuO x ) supported on ceria-zirconia (Ce y Zr 1-y O 2 , y = 1.0, 0.5, 0.0) catalysts were investigated to elucidate the effects of thermal treatment on their physicochemical properties and catalytic performance in carbon monoxide (CO) oxidation. Here, the catalysts were synthesized via a one-pot chemical vapor deposition (OP-CVD) method at 700˚C and 900˚C with controlled Cu loading. Characterization techniques, including synchrotron X-ray diffraction (S-XRD), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), inductively coupled plasma spectroscopy (ICP), and N 2 adsorption-desorption, were implemented to probe the crystalline structure, molecular and electronic structure, oxygen vacancies, specific surface area (SSA) and metal loading. CO oxidation was chosen as a model reaction to explore the structure-catalytic performance relationship. A ∼100% CO conversion was achieved at < 150˚C, particularly with the CuO x /CeO 2 catalyst calcined at 700˚C. In contrast, calcination at 900˚C caused a ∼90% decrease in SSA and a ∼24% increase in T 50 . Activity tests revealed that increasing ZrO 2 content lowered CO oxidation activity despite generating more defect sites. In-situ measurement of the 700 °C calcined samples revealed the presence of stable and unstable defects in CuO x /Ce 0.5 Zr 0.5 O 2 and CeO 2 respectively, which play a key role in the activity of the catalysts. The results highlight that catalytic performance is closely related to the SSA. Furthermore, an optimum calcination temperature favor significant oxygen vacancy formation with required CuO x -support interactions, enhancing redox properties and catalytic performance.

36 MATERIALS SCIENCE↗