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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Nitrogen-doped graphene nanomaterials for electrochemical catalysis/reactions: A review on chemical structures and stability

The electronic structure of the carbon-based nanomaterials can be modulated by doping heteroatoms into them. When nitrogen is doped into the graphene structure with different bonding configurations, it changes the material's electronic properties in a variety of ways. Because of the tuned electronic properties, nitrogen-doped graphene (N-G) is applicable in electrochemical systems as catalyst. Despite having tremendous prospects, a holistic view of the structural and functional properties of N-G is still unclear. Moreover, to our knowledge, significant findings on the properties of N-G are not well documented yet, which creates an obstacle to the further improvement of this nanomaterial. Keeping our focus on the catalytic activities, in this paper, we presented an in-detailed review of the overall chemical structure and functional properties of N-G nanomaterials. Starting from the structural properties of major precursor materials for N-G synthesis, we reviewed the physical features and its dependence on the synthesis parameters. Also, a detailed study has been conducted on the key nitrogen functional groups' structural properties, favorable formation environment, influence on the electronic structure of N-G, and role in the catalytic activity. Finally, current progress on the stability of N-G nanocatalysts is reported with an insight into the degradation mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quantum algorithm for electronic band structures with local tight-binding orbitals

While the main thrust of quantum computing research in materials science is to accurately measure the classically intractable electron correlation effects due to Coulomb repulsion, designing optimal quantum algorithms for simpler problems with well-understood solutions is a useful tactic to advance our quantum “toolbox”. With this in mind, we consider the quantum calculation of a periodic system’s single-electron band structure over a path through reciprocal space. Previous efforts have used the Variational Quantum Eigensolver algorithm to solve the energy of each band, which involves numerically optimizing the parameters of a variational quantum circuit to minimize a cost function, constructed as the expectation value of a Hamiltonian operator. Traditionally, a unique Hamiltonian operator is constructed for each k-point, so that many cost functions, each with their own parameter space, must be optimized to generate a single band. Similarly, calculating higher bands than the first has traditionally involved modifying the cost function with additional overlap terms to ensure higher-energy eigenstates are orthogonal to those of lower bands. In this paper, we adopt a direct space approach, using a novel hybrid first/second-quantized qubit mapping which allows us to construct a single Hamiltonian, and a single cost-function, suitable for solving the entire electronic band structure. In contrast to previous approaches, the k-point and the band index are selected by additional parameters in our quantum circuit, rather than through modifications to the cost function. The result is a technically and conceptually simpler approach to band structure calculations on a quantum computer. Moreover, we expect that the tools developed herein will motivate new strategies for tackling highly-correlated materials beyond the grasp of classical computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Deciphering the Solvation Structure of Aqueous ZnCl 2 Solutions from X-ray Absorption Spectra Using the Interpretable Graph Neural Network

Machine learning (ML) provides powerful pathways for predicting spectroscopic observables from atomic structures, but its broader impact depends on making model predictions interpretable in terms of physical and chemical principles. Here, we introduce a physics-guided graph neural network (GNN) model that predicts Zn K-edge X-ray spectroscopy (XAS) spectra of aqueous ZnCl 2 solutions. Training data are generated from ab initio XAS calculations on molecular dynamics snapshots obtained using a machine learning interatomic potential. The GNN reproduces experimental spectra across concentrations from dilute (<0.1 m) to highly concentrated (30 m, “water-in-salt”) regimes and scales efficiently to large, disordered liquid systems beyond the reach of conventional ab initio approaches. Gradient-based attribution analysis reveals that the model learns physically meaningful structure-spectrum relationships. Ligand-specific attributions reflect orbital hybridization patterns and the origin of the excitations derived from the density functional theory. Bond-length attributions recover spectral shifts consistent with multiple-scattering theory. Finally, this work bridges data-driven prediction with electronic-structure theory, establishing a general paradigm for interpretable ML that links atomic structure, electronic structure, and spectroscopic observables.

25 ENERGY STORAGE↗
DOE OSTI2022

Orderly disorder in magic-angle twisted trilayer graphene

Magic-angle twisted trilayer graphene (TTG) has recently emerged as a platform to engineer strongly correlated flat bands. We reveal the normal-state structural and electronic properties of TTG using low-temperature scanning tunneling microscopy at twist angles for which superconductivity has been observed. Real trilayer samples undergo a strong reconstruction of the moiré lattice, which locks layers into near–magic-angle, mirror symmetric domains comparable in size with the superconducting coherence length. This relaxation introduces an array of localized twist-angle faults, termed twistons and moiré solitons, whose electronic structure deviates strongly from the background regions, leading to a doping-dependent, spatially granular electronic landscape. The Fermi-level density of states is maximally uniform at dopings for which superconductivity has been observed in transport measurements.

Science & Technology - Other Topics↗
DOE OSTI2020

Evolving data standards for cryo-EM structures

Electron cryo-microscopy (cryo-EM) is increasingly being used to determine 3D structures of a broad spectrum of biological specimens from molecules to cells. Anticipating this progress in the early 2000s, an international collaboration of scientists with expertise in both cryo-EM and structure data archiving was established (EMDataResource, previously known as EMDataBank). The major goals of the collaboration have been twofold: to develop the necessary infrastructure for archiving cryo-EM-derived density maps and models, and to promote development of cryo-EM structure validation standards. We describe how cryo-EM data archiving and validation have been developed and jointly coordinated for the Electron Microscopy Data Bank and Protein Data Bank archives over the past two decades, as well as the impact of evolving technology on data standards. Just as for X-ray crystallography and nuclear magnetic resonance, engaging the scientific community via workshops and challenging activities has played a central role in developing recommendations and requirements for the cryo-EM structure data archives.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

First-principles study of structural, elastic, electronic, transport properties, and dielectric breakdown of Cs 2 Te photocathode

The pursuit to operate photocathodes at high accelerating gradients to increase brightness of electron beams is gaining interests within the accelerator community, particularly for applications such as free electron lasers (FEL) and compact accelerators. Cesium telluride (Cs 2 Te) is a widely used photocathode material and it is presumed to offer resilience to higher gradients because of its wider band gap compared to other semiconductors. Despite its advantages, crucial material properties of Cs 2 Te remain largely unknown both in theory and experiments. In this study, we employ first-principles calculations to provide detailed structural, elastic, electronic and transport properties of Cs 2 Te. It is found that Cs 2 Te has an intrinsic mobility of 20 cm 2 /Vs for electrons and 2.0 cm 2 /Vs for holes at room temperature. The low mobility is primarily limited by the strong polar optical phonon scattering. Cs 2 Te also exhibits ultralow lattice thermal conductivity of 0.2 W/(m*K) at room temperature. Based on the energy gain/loss balance under external field and electron–phonon scattering, we predict that Cs 2 Te has a dielectric breakdown field in the range from ~ 60 to ~ 132 MV/m at room temperature dependent on the doping level of Cs 2 Te. Our results are crucial to advance the understanding of applicability of Cs 2 Te photocathodes for high-gradient operation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electronic Correlation and Topology in f-Electron Quantum Matter [Slides]

After introducing quantum matter, topological insulators, and interacting topological systems, the presentation focuses on f-electron quantum matter including the electronic structure and topological classification of PuB 4 , the electronic structure of Ce 3 Pt 3 Bi 4 /Ce 3 Pd 3 Bi 4 family of heavy fermion systems, and the electronic structure of CeBi. In summary, f-electron quantum materials provides a powerful material platform to explore exotic states from the interplay of electronic correlation and topology

36 MATERIALS SCIENCE↗
NASA NTRS1988

Observations of electron beam structure in space experiments

Observations of a 100-mA, 1-keV electron beam were made with a low light level TV system and other instruments aboard the space shuttle STS 3 in March 1982. When fired at a moderate pitch angle with respect to the magnetic field, the beam electrons initially moved outward along a classical helical trajectory. Within a short distance, however, the beam electrons were deflected away from the helical trajectory into paths parallel to magnetic field lines threading the primary helix. This resulted in the formation of a thin-walled, cylindrical electron beam structure having a radius equal to the primary beam gyroradius. This structure, which is consistent with earlier laboratory vacuum chamber observations and recent two-dimensional computer electrostatic plasma simulations, has important implications for determining the extent to which pulsed electron beams can radiate electromagnetic energy in the ionosphere.

Banks, Peter M.↗
DOE OSTI2021

Origins of electronic bands in the antiferromagnetic topological insulator MnBi 2 Te 4

Despite the rapid progress in understanding the first intrinsic magnetic topological insulator MnBi 2 Te 4 , its electronic structure remains a topic under debates. In this work, we perform a thorough spectroscopic investigation into the electronic structure of MnBi 2 Te 4 via laser-based angle-resolved photoemission spectroscopy. Through quantitative analysis, we estimate an upper bound of 3 meV for the gap size of the topological surface state. Furthermore, our circular dichroism measurements reveal band chiralities for both the topological surface state and quasi-2D bands, which can be well reproduced in a band hybridization model. A numerical simulation of energy-momentum dispersions based on a four-band model with an additional step potential near the surface provides a promising explanation for the origin of the quasi-2D bands. Our study represents a solid step forward in reconciling the existing controversies in the electronic structure of MnBi 2 Te 4 , and provides an important framework to understand the electronic structures of other relevant topological materials MnBi 2n Te 3n+1 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

First principles band structure of interacting phosphorus and boron/aluminum δ -doped layers in silicon

Silicon can be heavily doped with phosphorus in a single atomic layer (a δ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope silicon with acceptor-based δ layers using either boron or aluminum, making it feasible to create devices with interacting δ layers with opposite polarity. Using density functional theory, we calculate the electronic structure of a phosphorus-based δ layer interacting with a boron or aluminum δ layer, varying the distances between the δ layers. At separations 1 nm and smaller, the dopant potentials overlap and largely cancel each other out, leading to an electronic structure closely mimicking intrinsic silicon. At separations greater than 1 nm, the two δ layers behave independently of one another, with an equivalent electronic structure to a p–n diode with an intrinsic layer taking the place of the depletion region. One mechanism for charge transfer between δ layers at larger distances could be tunneling, where we see a tunneling probability exceeding what would be seen for a standard silicon 1.1 eV triangular barrier, indicating that the interaction between delta layers may enhance tunneling compared to a traditional junction.

delta layers↗
DOE OSTI2020

NWChem: Past, present, and future

Specialized computational chemistry packages have permanently reshaped the landscape of chemical sciences by providing tools to support and guide the experimental effort and for prediction of chemical and materials properties. In this regard, a special role has been played by electronic structure packages where complex chemical and materials processes can be modeled using first-principle-driven methodologies. Over the last few decades, the rapid development of computing technologies and a tremendous increase in computational power has offered a unique chance to study complex chemical transformations using sophisticated and predictive many-body techniques to describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, a critical role has been played by novel parallel algorithms capable of taking advantage of computational resources to address polynomial scaling of electronic structure methods. NWChem was among the first electronic structure codes that focused on delivering scalable performance for electronic structure simulations. Herein, we briefly review the NWChem suite of computational codes including its history, design principles, parallel tools, current capabilities, outreach and outlook.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Energy flux and characteristic energy of an elemental auroral structure

Electron density profiles acquired with the EISCAT radar at 0.2 s time resolution, together with TV images and photometric intensities, were used to study the characteristics of thin (less than 1 km) auroral arc structures that drifted through the field of view of the instruments. It is demonstrated that both high time and space resolution are essential for deriving the input parameters of the electron flux responsible for the elemental auroral structures. One such structure required a 400 mW/sq m (erg/sq cm s) downward energy flux carried by an 8 keV monochromatic electron flux equivalent to a current density of 50 micro Angstrom/sq m.

Lanchester, B. S.↗
DOE OSTI2021

Interface Carriers and Enhanced Electron-Phonon Coupling Effect in Al 2 O 3 /TiO 2 Heterostructure Revealed by Resonant Inelastic Soft X-Ray Scattering

The electronic structure and the electron-phonon couplings in a novel mass-production-compatible Al 2 O 3 /TiO 2 2D electron system (2DES) are investigated using resonant inelastic soft X-ray scattering. The experimental data from the samples of various TiO 2 thicknesses unequivocally show that the Ti 3+ state indeed exists at the deep interface to serve as an n-type dopant for the 2DES. Here, the electronic structure of Ti 3+ species is scrutinized as entirely separated from that of the Ti 4+ host lattice. Furthermore, features of sub-eV energy loss phonon modes are clearly observed, indicating substantial electron-phonon coupling effects. Such low energy loss features are enhanced in thinner TiO 2 samples, implying that polaronic local lattice deformation is enhanced due to the presence of Ti 3+ . These findings suggest that the 2DES properties can be controlled via well-established TiO 2 engineering, thereby enthroning the binary oxide heterostructure as a promising candidate for 2DES device applications.

2D electron gas↗
DOE OSTI2026

From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes

Methane C–H activation at transition-metal sites often involves electronic structures that challenge conventional single-reference electronic structure descriptions. Although Kohn–Sham density functional theory (DFT) is widely used to study catalytic trends, its reliability for reactions involving strongly correlated species remains uncertain. Here we present a systematic multireference investigation of methane activation at metal–organic framework (MOF) node catalysts across the 3d transition-metal series. We introduce an automated workflow for active space selection to enable consistent application of multireference methods, including multiconfiguration pair-density functional theory and n-electron valence state perturbation theory, to these catalytic systems. These calculations show substantial static correlation in the C–H activation reaction step and predict activation barriers that differ from DFT by 30–70 kJ mol–1, with DFT often qualitatively disagreeing in barrier height trends across transition metals. Analysis of multireference wave functions shows that reactivity is governed by the electronic structure of the M–O moiety along a continuum from metal–oxo to oxyl radical and O biradical character. Increased oxygen-centered spin density and weakened M–O bonding are identified as descriptors of catalytic activity which correlate with lower activation barriers.

Wardzala, Jacob↗
NASA NTRS1973

Use of open-structure channel electron multipliers in sounding rocket experiments.

The performance of open-structure channel electron multipliers has been investigated in a laboratory simulation of the ascent pressure profile for a typical sounding rocket. The results of this test demonstrate that evacuation of the payload prior to launch is necessary for experiments where stability of response is an essential parameter.

Timothy, J. G.↗
DOE OSTI2020

Understanding the Interplay between the Nonvalence and Valence States of the Uracil Anion upon Monohydration

In this work we present an ab initio investigation into the effect of monohydration on the interaction of uracil with low energy electrons. Electron attachment and photodetachment experimental studies have previously shown dramatic changes in uracil upon solvation with even a single water molecule, due to an inversion of the character of the ground state of the anion. Here we explore the interplay between the nonvalence and valence states of the uracil anion, as a function of geometry and site of solvation. Our model provides unambiguous interpretation of previous photoelectron studies, reproducing the binding energies and photoelectron images for bare uracil and a single isomer of the U•(H 2 O) 1 cluster. Furthermore, the results of this study provide insight into how electrons may attach to hydrated nucleobases. These results lay the foundations for further investigations into the effect of microhydration on the electronic structure and electron capture dynamics of nucleobases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Single Crystals of Vanadium Oxides as a Lens for Understanding Structural and Electronic Phase Transformations, Ion Transport, Chemo-Mechanical Coupling, and Electrothermal Neuronal Emulation

Vanadium oxides cystallize in a diverse array of structures and compositions arising from the redox versatility of vanadium, variable covalency of V−O bonds, and myriad coordination geometries. Their open frameworks present abundant interstitial sites that enable insertion of guest-ions. In such compounds, V3d electron and spin localization and disorder couple strongly to structural preferences. The rich structural diversity manifests as a “rugged” free energy landscape with multiple interconvertible polymorphs. Such a landscape sets up structural, electronic, and magnetic transitions that underpin the promise of these materials as ion-insertion battery electrodes; compact primitives for brain-inspired computing, and heterogeneous catalysts. Here, we examine the structural and compositional diversity, electronic instabilities, defect dynamics, structure transformations, mechanical properties, and surface structure of vanadium oxides using single crystals as a distinctive lens. Single crystals enable the measurement of structure−function correlations without the ensemble and orientational averaging inevitable in polycrystalline materials. Their well-defined surfaces further enable examination of facet-dependent reactivity toward molecular adsorbates, ion fluxes, and lattice (mis)matched solids. We provide a comprehensive account of vanadium-oxide single-crystal studies, from delineation of common structural motifs to single-crystal growth techniques, topochemical modification strategies, mechanisms underpinning electronic instabilities, and implementation as electrothermal neurons and battery electrode materials.

Ponis, John [Texas A&M University, College Station↗
DOE OSTI2020

The Exceptional Diversity of Homoleptic Uranium–Methyl Complexes

Abstract Homoleptic σ‐bonded uranium–alkyl complexes have been a synthetic target since the Manhattan Project. The current study describes the synthesis and characterization of several unprecedented uranium–methyl complexes. Amongst these complexes, the first example of a homoleptic uranium–alkyl dimer, [Li(THF) 4 ] 2 [U 2 (CH 3 ) 10 ], as well as a seven‐coordinate uranium–methyl monomer, {Li(OEt 2 )Li(OEt 2 ) 2 UMe 7 Li} n were both crystallographically identified. The diversity of complexes reported herein provides critical insight into the structural diversity, electronic structure and bonding in uranium–alkyl chemistry.

Sears, Jeffrey D.↗