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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.

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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Probing the electronic structure and dipole-bound state of the 7-azaindolide anion

We report an investigation of the electronic structure and dipole-bound state (DBS) of the cryogenically-cooled 7-azaindolide anion (7-AI − ) using high-resolution photoelectron imaging, photodetachment spectroscopy, and resonant photoelectron spectroscopy. The electron affinity of the 7-AI radical is measured to be 2.6967(8) eV (21 751 ± 6 cm −1 ). Two excited electronic states of the neutral radical are observed at 0.8 eV and 1.4 eV above the ground state. Two minor isomers of 7-AI − due to deprotonation from the α- and β-carbon on the pyrrole ring are also detected with lower adiabatic detachment energies. A DBS is observed for the 7-AI − anion at 156 cm −1 below the detachment threshold, along with 16 vibrational Feshbach resonances. Resonant two-photon photoelectron imaging reveals that the DBS is relatively long-lived. Resonant photoelectron spectroscopy via the vibrational Feshbach resonances of the DBS gives rise to rich vibrational features for the 7-AI radical not accessible in conventional photoelectron spectroscopy. Fundamental vibrational frequencies for 16 vibrational modes of the 7-AI neutral radical are measured experimentally, including 7 bending modes. The current work provides extensive experimental electronic and vibrational information for the 7-AI − anion and the 7-AI radical.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Neutron Electric Dipole Moment on the Lattice

For the neutron to have an electric dipole moment (EDM), the theory of nature must have T, or equivalently CP, violation. Neutron EDM is a very good probe of novel CP violation in beyond the standard model physics. To leverage the connection between measured neutron EDM and novel mechanism of CP violation, one requires the calculation of matrix elements for CP violating operators, for which lattice QCD provides a first principle method. In this paper, we review the status of recent lattice QCD calculations of the contributions of the QCD Θ-term, the quark EDM term, and the quark chromo-EDM term to the neutron EDM.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

The neutron electric dipole moment experiment at the Spallation Neutron Source

Novel experimental techniques are required to make the next big leap in neutron electric dipole moment experimental sensitivity, both in terms of statistics and systematic error control. The nEDM experiment at the Spallation Neutron Source (nEDM@SNS) will implement the scheme of Golub & Lamoreaux [Phys. Rep., 237, 1 (1994)]. The unique properties of combining polarized ultracold neutrons, polarized 3 He, and superfluid 4He will be exploited to provide a sensitivity to ~ 10-28 e · cm. Our cryogenic apparatus will deploy two small (3 L) measurement cells with a high density of ultracold neutrons produced and spin analyzed in situ. The electric field strength, precession time, magnetic shielding, and detected UCN number will all be enhanced compared to previous room temperature Ramsey measurements. Our 3 He co-magnetometer offers unique control of systematic effects, in particular the Bloch-Siegert induced false EDM. Furthermore, there will be two distinct measurement modes: free precession and dressed spin. This will provide an important self-check of our results. Following five years of “critical component demonstration,” our collaboration transitioned to a “large scale integration” phase in 2018. An overview of our measurement techniques, experimental design, and brief updates are described in these proceedings.

Leung, Kent↗
DOE OSTI2016

Computational and photoelectron spectroscopic study of the dipole-bound anions, indole(H{sub 2}O){sub 1,2}{sup −}

We report our joint computational and anion photoelectron spectroscopic study of indole-water cluster anions, indole(H{sub 2}O){sub 1,2}{sup −}. The photoelectron spectra of both cluster anions show the characteristics of dipole-bound anions, and this is confirmed by our theoretical computations. The experimentally determined vertical electron detachment (VDE) energies for indole(H{sub 2}O){sub 1}{sup −} and indole(H{sub 2}O){sub 2}{sup −} are 144 meV and 251 meV, respectively. The corresponding theoretically determined VDE values for indole(H{sub 2}O){sub 1}{sup −} and indole(H{sub 2}O){sub 2}{sup −} are 124 meV and 255 meV, respectively. The vibrational features in the photoelectron spectra of these cluster anions are assigned as the vibrations of the water molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

The one-dimensional camelback potential in the parallel dipole line trap: Stability conditions and finite size effect

We recently demonstrated a magnetic parallel dipole line (PDL) system that serves as a unique diamagnetic trap with a fascinating one-dimensional camelback potential along its longitudinal axis. The system can be realized with a pair of transversely magnetized cylindrical magnets and a cylindrical graphite rod as the trapped object. In this paper, we present more detailed experimental and theoretical studies of the finite size effect of the rod and its impact on the stability and oscillation dynamics of the trap. We show that the camelback potential effect only occurs when the length of the PDL system is beyond certain critical length (L C ). The length of the trapped rod determines the “effective camelback potential” and is subject to maximum and minimum values for the trap to be stable. Both length and radius of the rod determine the damping dynamics or the quality factor of the oscillator. Finally, these characteristics are important for designing the PDL trap system for various sensing applications, for example, we demonstrated a PDL trap gas viscometer system through measurement of the oscillation damping time constant.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Tests for, origins of, and corrections to non-Gaussian statistics. The dipole-flip model

Linear response approximations are central to our understanding and simulations of nonequilibrium statistical mechanics. Despite the success of these approaches in predicting nonequilibrium dynamics, open questions remain. Laird and Thompson [J. Chem. Phys. 126, 211104 (2007)] previously formalized, in the context of solvation dynamics, the connection between the static linear-response approximation and the assumption of Gaussian statistics. The Gaussian statistics perspective is useful in understanding why linear response approximations are still accurate for perturbations much larger than thermal energies. In this study, we use this approach to address three outstanding issues in the context of the “dipole-flip” model, which is known to exhibit nonlinear response. First, we demonstrate how non-Gaussian statistics can be predicted from purely equilibrium molecular dynamics (MD) simulations (i.e., without resort to a full nonequilibrium MD as is the current practice). Second, we show that the Gaussian statistics approximation may also be used to identify the physical origins of nonlinear response residing in a small number of coordinates. Third, we explore an approach for correcting the Gaussian statistics approximation for nonlinear response effects using the same equilibrium simulation. Finally, the results are discussed in the context of several other examples of nonlinear responses throughout the literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Growth and propagation of self-generated magnetic dipole vortices in collisionless shocks produced by interpenetrating plasmas

Collisionless shocks generated by colliding relativistic plasmas are studied using particle-in-cell (PIC) simulations. The shock is produced due to the Weibel instabilities that generate current and density filaments and small-scale magnetic fields that are amplified from initial fluctuations. Localized regions of the strong magnetic field in the form of magnetic dipole vortices upstream of the shock are observed in the simulation developed during the nonlinear evolution of the electron and ion filaments. The vortices developing from the merger and subsequent pinching of the small-scale filaments are shown to be moving in the direction opposite to that of the shock. Lastly, we also found an analytical estimate of the drift velocity of the vortices that are confirmed by the PIC simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS

Here, double hybrid (DH) density functionals are amongst the most accurate density functional approximations developed so far, largely due to the incorporation of correlation effects from unoccupied orbitals via second order perturbation theory (PT2). The xDH family of DH functionals calculate energy directly from orbitals optimized by a lower level approach like B3LYP, without self-consistent optimization. XYG3 and XYGJ-OS are two widely used xDH functionals that are known to be quite accurate at equilibrium geometries. Here, we show that the XYG3 and XYGJ-OS functionals can be ill behaved for stretched bonds well beyond the Coulson-Fischer point, predicting unphysical dipole moments and humps in potential energy curves for some simple systems like the hydrogen fluoride molecule. Numerical experiments and analysis show that these failures are not due to PT2. Instead, a large mismatch at stretched bond-lengths between the reference B3LYP orbitals and the optimized orbitals associated with the non-PT2 part of XYG3 leads to an unphysically large non-Hellman-Feynman contribution to first order properties like forces and electron densities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Observation of weakly damped modes using high resolution measurement of turbulence in a dipole confined plasma

When plasma is confined by a levitated superconducting current ring, the turbulent radial particle flux changes the direction depending upon the gradient of the particle number within tubes of equal magnetic flux [Garnier et al., Phys. Plasmas 24, 012506 (2017)]. When the density profile is highly peaked, the particle flux is outward. When the density profile is less peaked, turbulence drives an inward “particle pinch.” This change in the direction of particle flux coincides with a reversal of the mean toroidal propagation direction of turbulent fluctuations. Previously, only the mean wavenumber of the fluctuations was reported. The mean wavenumber was computed from the ensemble correlation between two probes. Here, the full frequency-wavenumber power spectrum of the saturated turbulence is calculated by applying Capon’s “maximum likelihood method” to floating potential measurements from an array of probes. The power spectrum shows that the highest intensity modes are due to unstable entropy modes, and the less intense modes coincide with weakly damped convective cells, which rotate toroidally in the direction opposite to the unstable modes. Because the weakly damped modes make up a significant fraction of the fluctuating power, these measurements imply that saturated turbulence in a dipole-confined plasma involves the excitation of weakly damped rotating convective cells.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Positron orbit effects during injection and confinement in a magnetic dipole trap

Lossless injection of positrons into a magnetic dipole trap and their subsequent confinement have been demonstrated. Here, we investigate by numerical single-particle simulations how the radial distribution of positrons in the trap is affected by the measurement itself, the choice of injection parameters, the asymmetry of the electric potential, and by elastic collisions. The results are compared to experimental data. A comprehensive understanding of these effects is a milestone on the road to creating an electron–positron plasma in a trap with a levitating superconducting coil.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Photodetachment spectroscopy and resonant photoelectron imaging of the 2-naphthoxide anion via dipole-bound excited states

We report a photodetachment spectroscopy and high-resolution resonant photoelectron imaging study of cryogenically-cooled 2-naphthoxide anions (C 10 H 7 O - ). The photodetachment spectrum revealed a dipole-bound state (DBS) 202(4) cm -1 below the detachment threshold and thirty-eight resonances corresponding to the vibrational levels of the DBS. By tuning the detachment laser to these above-threshold resonances, we obtained thirty-eight resonantly-enhanced photoelectron spectra, which were highly non-Franck-Condon as a result of mode-selective vibrational auto-detachment from the DBS. The resonances were assigned by comparing the resonant and non-resonant photoelectron spectra, assisted by the computed vibrational frequencies. Specifically, vibrational features with low Franck-Condon factors or from Franck-Condon-forbidden vibrational modes were significantly enhanced in the resonant photoelectron spectra, resulting in much richer spectroscopic information. The electron affinity of the 2-naphthoxy radical was measured accurately to be 19,387(4) cm -1 or 2.4037(5) eV. In addition, a total of seventeen vibrational frequencies were obtained for the 2-naphthoxy radical. In particular, seven Franck-Condon-forbidden out-of-plane bending modes, including the two lowest frequency modes (ν 48 at 102 cm -1 and ν47 at 171 cm -1 ), were observed, demonstrating the advantages of combining photodetachment spectroscopy and resonant photoelectron spectroscopy in obtaining vibrational information for polar radical species via DBS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods

Here, we studied the effects of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modelled with three increasingly sophisticated, non-empirical density functional approximations (DFAs), viz. the local spin density approximation (LDA), the Perdew-Burke-Ernzherof (PBE) generalized-gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA, using the Perdew-Zunger self-interaction-correction (PZ-SIC) energy functional in the Fermi-Lowdin orbital SIC (FLO-SIC) framework. Our results show that while all three DFAs overestimate the cluster polarizabilities, the description systematically improves from LDA to PBE to SCAN. The self-correlation free SCAN predicts polarizabilities quite accurately with a mean absolute error (MAE) of 0.58 Bohr 3 with respect to coupled cluster singles and doubles (CCSD) values. Removing SIE using PZ-SIC correctly reduces the DFA polarizabilities, but over-corrects, resulting in underestimated polarizabilities in SIC-LDA, -PBE, and -SCAN. Finally, we applied a recently proposed local-scaling SIC (LSIC) method using a quasi self-consistent scheme and using the kinetic energy density ratio as an iso-orbital indicator. The results show that the LSIC polarizabilities are in excellent agreement with mean absolute error of 0.08 Bohr 3 for LSIC-LDA and 0.06 Bohr 3 for LSIC-PBE with most recent CCSD polarizabilities. Likewise, the ionization energy estimates as an absolute of highest occupied energy eigenvalue predicted by LSIC are also in excellent agreement with CCSD(T) ionization energies with MAE of 0.4 eV for LSIC-LDA and 0.04 eV for LSIC-PBE. The LSIC-LDA predictions of ionization energies are comparable to the reported GW ionization energies while the LSIC-PBE ionization energies are more accurate than reported GW results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations

Density functional approximations are known to significantly overestimate the polarizabilities of long chain-like molecules. We study the static electric dipole polarizabilities and the vertical ionization potentials of polyacenes from benzene to pentacene using the Fermi-L\"owdin orbital based self-interaction corrected (FLOSIC) density functional method. The orbital-by-orbital self-interaction correction corrects for the overestimation tendency of density functional approximations. The polarizabilities calculated with FLOSIC-DFA are however overly corrected. We also tested the recently developed locally-scaled self-interaction correction (LSIC) method on the polyacenes. The local-scaling method applies full SIC in the one-electron regions and restores the proper behavior of the SIC exchange-correlation functionals in the uniform density limit. The results show that LSIC removes the overcorrection tendency of the FLOSIC-DFA and produces results that are in excellent agreement with reference CCSD values. The vertical ionization potentials with LSIC also show good agreement with available experimental values.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Area-selective deposition of germanium on patterned graphene/monolayer molybdenum disulfide stacks via dipole engineering

Heterogeneous integration of two-dimensional materials and the conventional semiconductor has opened opportunities for next-generation semiconductor devices and their processing. Heterogeneous integration has been studied for economical manufacturing by substrate recycling and novel functionalities by a combination of incommensurate materials. However, utilizing the integration requires controlling locations of the integrated architectures. Here, we show area-selective deposition (ASD) of germanium on the graphene/MoS 2 stack. Ge nucleation precisely occurred on the surfaces of the patterned graphene/MoS 2 stack via dipole engineering. In this study, the growth temperature of ASD of Ge was significantly lower than that based on precursor desorption on SiO 2 . The first-principles calculations revealed that Ge deposited by ASD on the graphene/MoS 2 stack was not affected by charge transfer. This work provides a viable way to utilize atomically thin materials for next-generation semiconductor devices, which can be applicable for “Beyond Moore” and “More Moore” approaches.

2D materials↗
DOE OSTI2024

Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes

This study explores the effect of molecular permanent dipole moment (PDM) on aggregation of guest molecules in phosphorescent host–guest organic light-emitting diodes (OLEDs). Through a combination of photoluminescence measurements, high-angle annular dark-field scanning transmission electron microscopy analysis, and an Ising model based physical vapor-deposition simulation, we show that higher PDM of tris[2-phenylpyridinato-C2,N]iridium(III) guest can actually lead to a reduced aggregation relative to tris[bis[2-(2-pyridinyl-N)phenyl-C] (acetylacetonato)iridium(III) when doped into a non-polar host 1,3,5-tris(carbazol-9-yl)benzene. This study further explores the effect of host polarity by using a polar host 3′,5′-di(carbazol-9-yl)-[1,1′-biphenyl]-3,5-dicarbonitrile, and it is shown that the polar host leads to reduced guest aggregation. In conclusion, this study provides a comprehensive understanding of the impact of molecular PDM on OLED material efficiency and stability, providing insights for optimizing phosphorescent OLED materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Oscillator strength measurement for the A(0–6)–X(0), C(0)–X(0), and E(0)–X(0) transitions of CO by the dipole (γ, γ) method

The oscillator strengths of CO, especially for the excitations to the predissociating levels C{sup 1}Σ{sup +} and E{sup 1}Π, have significant applications in the studies of interstellar gases. A large number of investigations, applying a variety of experimental and calculational methods, have focused on the determination of these oscillator strengths. However, deviations of more than 10% have been observed, even for the same experimental method. In this case, we introduce a new technique, the dipole (γ, γ), to measure the oscillator strengths. The obtained oscillator strengths of the strong bands C{sup 1}Σ{sup +}(ν{sup ′}=0)−X{sup 1}Σ{sup +} and E{sup 1}Π(ν{sup ′}=0)−X{sup 1}Σ{sup +} in this work reach high accuracy and are in excellent agreement with some previous results, although they are different from the recommended values in other works. In addition, we measured the oscillator strengths of the A{sup 1}Π(ν{sup ′}=0−6)−X{sup 1}Σ{sup +} bands, and the electronic transition moment dependence on r-centroid was derived.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Dipole response of the odd-proton nucleus 205 Tl up to the neutron-separation energy

The low-lying electromagnetic dipole strength of the odd-proton nuclide 205 Tl has been investigated up to the neutron separation energy exploiting the method of nuclear resonance fluorescence. In total, 61 levels of 205 Tl have been identified. Lastly, the measured strength distribution of 205 Tl were discussed and compared to those of even–even and even–odd mass nuclei in the same mass region as well as to calculations that have been performed within the quasi-particle phonon model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Dramatic relativistic effects on the ns dipole angular distribution asymmetry parameter, β ns , of heavy and superheavy elements

A theoretical study of the dipole photoelectron angular distribution asymmetry parameter, β, of the 6s, 5s and 4s subshells has been conducted for a range of closed-shell heavy, Hg (Z = 80), Rn (Z = 86), Ra (Z = 88) and superheavy, No (Z = 102), Cn (Z = 112), Og (Z = 118), Ubn (Z = 120) elements to understand the deviation of β from the nonrelativistic value of 2 owing to relativistic effects. It was found that the deviation, strongest in Cooper minimum regions, persists over all energy for all ns subshells, and the deviations increase with Z. Furthermore, three levels of relativistic calculations were performed in order to pinpoint the particular interactions responsible for the details of the behavior of the ns β's as functions of energy, n, and Z and, in addition to the effects of the (relativistic) spin–orbit interaction, interchannel coupling was found to be of crucial importance in the determination of the β parameter in most of the situations studied.

74 ATOMIC AND MOLECULAR PHYSICS↗