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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Electrically driven photon emission from individual atomic defects in monolayer WS 2

Quantum dot–like single-photon sources in transition metal dichalcogenides (TMDs) exhibit appealing quantum optical properties but lack a well-defined atomic structure and are subject to large spectral variability. Here, we demonstrate electrically stimulated photon emission from individual atomic defects in monolayer WS 2 and directly correlate the emission with the local atomic and electronic structure. Radiative transitions are locally excited by sequential inelastic electron tunneling from a metallic tip into selected discrete defect states in the WS 2 bandgap. Coupling to the optical far field is mediated by tip plasmons, which transduce the excess energy into a single photon. The applied tip-sample voltage determines the transition energy. Atomically resolved emission maps of individual point defects closely resemble electronic defect orbitals, the final states of the optical transitions. Inelastic charge carrier injection into localized defect states of two-dimensional materials provides a powerful platform for electrically driven, broadly tunable, atomic-scale single-photon sources.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Replication Data for: Atomic-Scale Surface Structure and CO Tolerance of NiCu Single-Atom Alloys

The data underlying this published work have been made publicly available in this repository as part of the IMASC Data Management Plan. This work was supported as part of the Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0012573.

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

The RNA synthesis machinery of negative-stranded RNA viruses

The group of Negative-Stranded RNA Viruses (NSVs) includes many human pathogens, like the influenza, measles, mumps, respiratory syncytial or Ebola viruses, which produce frequent epidemics of disease and occasional, high mortality outbreaks by transmission from animal reservoirs. The genome of NSVs consists of one to several single-stranded, negative-polarity RNA molecules that are always assembled into mega Dalton-sized complexes by association to many nucleoprotein monomers. These RNA-protein complexes or ribonucleoproteins function as templates for transcription and replication by action of the viral RNA polymerase and accessory proteins. Here we review our knowledge on these large RNA-synthesis machines, including the structure of their components, the interactions among them and their enzymatic activities, and we discuss models showing how they perform the virus transcription and replication programmes. - Highlights: • Overall organisation of NSV RNA synthesis machines. • Structure and function of the ribonucleoprotein components: Atomic structure of the RNA polymerase complex. • Commonalities and differences between segmented- and non-segmented NSVs. • Transcription versus replication programmes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Bulk Stoichiometry-Controlled Surface Reconstruction of Nanosized Ni−In Intermetallic Catalysts Steers Methanol Selectivity in CO2 Hydrogenation

Intermetallic compounds (IMCs) are attractive platforms for elucidating structure−catalysis relationships due to their ordered atomic structure and well-defined bulk composition. Yet, how their surfaces reconstruct under reaction conditions and how such reconstruction is governed by bulk stoichiometry remain poorly understood. Here, we show that SiO2-supported Ni−In IMCs undergo reaction-driven surface reconstruction during CO2 hydrogenation and that bulk stoichiometry can be used to steer this evolution toward methanol formation. Among the compositions examined (Ni2In1, Ni1In1, Ni2In3, and Ni1In2), Ni2In3/SiO2 exhibits the highest methanol selectivity (∼70%) and a methanol space-time yield of 652 mg·gmetal−1·h−1 at 250 °C and 30 bar. Combined structural, surface characterization, and kinetic analyses suggest that the intermetallic bulk remains largely preserved, whereas the surface departs from the stoichiometric bulk and evolves toward InOx-enriched surface domains coupled to an electron-rich Ni−In intermetallic phase. The extent of this evolution depends strongly on the bulk Ni:In stoichiometry and is most pronounced for Ni2In3/SiO2. These findings identify bulk stoichiometry as a handle for tuning the working-state surface of intermetallic catalysts and provide a basis for designing methanol synthesis catalysts through controlled surface reconstruction.

Wang, Caiqi [ORNL] (ORCID:0000000198849990)↗
DOE OSTI2023

Defect graph neural networks for materials discovery in high-temperature clean-energy applications

We present a graph neural network approach that fully automates the prediction of defect formation enthalpies for any crystallographic site from the ideal crystal structure, without the need to create defected atomic structure models as input. Here we used density functional theory reference data for vacancy defects in oxides, to train a defect graph neural network (dGNN) model that replaces the density functional theory supercell relaxations otherwise required for each symmetrically unique crystal site. Interfaced with thermodynamic calculations of reduction entropies and associated free energies, the dGNN model is applied to the screening of oxides in the Materials Project database, connecting the zero-kelvin defect enthalpies to high-temperature process conditions relevant for solar thermochemical hydrogen production and other energy applications. The dGNN approach is applicable to arbitrary structures with an accuracy limited principally by the amount and diversity of the training data, and it is generalizable to other defect types and advanced graph convolution architectures. In conclusion, it will help to tackle future materials discovery problems in clean energy and beyond.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Amorphous zinc–molybdenum–sulfide chalcogel as a long-cycle, high-capacity electrode for lithium-ion batteries

The inherent limitations of intercalation-based electrodes in lithium-ion batteries have prompted the search for alternative materials with higher specific capacities and robust electrochemical stability. Sulfur-based electrodes, despite their high theoretical capacities (1672 mAh g −1 ), typically suffer from poor cycling performance. In this work, zinc molybdenum polysulfide (Zn x Mo 3 S 13 , 0.5 ≤ x), an amorphous semiconductor chalcogel, exhibits high specific capacity and excellent cycling stability. Synchrotron X-ray pair distribution function and extended X-ray absorption fine structure analyses reveal a short-range atomic structure comprising Mo–Mo, M–S (M = Mo, Zn), and S–S bonding motifs. The coordination environment of Mo and S closely resembles that of Mo 3 S 13 clusters, interconnected via S–S bridges and Zn 2+ cations. The Li/Zn x Mo 3 S 13 cell delivers an initial discharge capacity of 844 mAh g −1 at C/3, and retains 386.2 mAh g −1 after 1000 cycles with an average coulombic efficiency of 99.99%. The distribution of relaxation times analysis confirms the formation of a stable solid electrolyte interphase, which underpins the cell's long-term stability. In conclusion, this outstanding performance is attributed to the synergistic effects of the chalcogel's unique amorphous framework, semiconductive character, Zn-mediated polysulfide anchoring, and structural resilience, positioning Zn x Mo 3 S 13 chalcogel among the most durable pure metal sulfide cathodes reported for next-generation LIBs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Simulated structure and thermodynamics of decagonal Al-Co-Cu quasicrystals

Atomic structures of Al-Co-Cu decagonal quasicrystals (dQCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and replica exchange. Predicted structures exhibit planar decagonal tiling patterns and are periodic along the perpendicular direction. We then recalculate the energies of promising structures using first-principles density functional theory (DFT), along with energies of competing phases. We find that our τ -inflated sequence of QC approximants (QCAs) are energetically unstable at low temperature by at least 3 meV/atom. Extending our study to finite temperatures by calculating harmonic vibrational entropy, as well as anharmonic contributions that include chemical species swaps and tile flips, our results suggest that the quasicrystal phase is entropically stabilized at temperatures in the range 600-800 K and above. It decomposes into ordinary (though complex) crystal phases at low temperatures, including a partially disordered B2-type phase. We discuss the influence of density and composition on QC phase stability; we compare the structural differences between Co-rich and Cu-rich quasicrystals; and we analyze the role of entropy in stabilizing the quasicrystal, concluding with a discussion of the possible existence of “high entropy” quasicrystals. Published by the American Physical Society 2024

Huang, Yang (ORCID:0009000045917347)↗
DOE OSTI2023

Cryogenic X-ray crystallographic studies of biomacromolecules at Turkish Light Source " Turkish DeLight "

X-ray crystallography is a robust and powerful structural biology technique that provides high-resolution atomic structures of biomacromolecules. Scientists use this technique to unravel mechanistic and structural details of biological macromolecules (e.g., proteins, nucleic acids, protein complexes, protein-nucleic acid complexes, or large biological compartments). Since its inception, single-crystal cryocrystallography has never been performed in Türkiye due to the lack of a single-crystal X-ray diffractometer. The X-ray diffraction facility recently established at the University of Health Sciences, Istanbul, Türkiye will enable Turkish and international researchers to easily perform high-resolution structural analysis of biomacromolecules from single crystals. Here, we describe the technical and practical outlook of a state-of-the-art home-source X-ray, using lysozyme as a model protein. The methods and practice described in this article can be applied to any biological sample for structural studies. Therefore, this article will be a valuable practical guide from sample preparation to data analysis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Medium-range order and compositional correlation in metallic glasses

The compositional atomic ordering in metallic glasses was studied by simulation focusing on the medium-range order (MRO). Many metallic alloy liquids and glasses show MRO characterized by the oscillations in the atomic pair-distribution function (PDF) beyond the first peak, which decay exponentially with distance. To study the effects of the local chemical order on MRO, we examine the compositionally resolved PDF and its MRO for models of various binary metallic alloy glasses. We show that compositional ordering is limited mostly to the nearest-neighbor atoms and the MRO is largely independent of the compositional order. For some elements that strongly repel each other in the alloy, a second MRO periodicity is observed owing to the distinct correlations among them. These results are discussed in light of the idea that the MRO oscillations in the PDF describe the correlations in the atomic density fluctuations, rather than the detailed local atomic structure.

Atomic structure↗
DOE OSTI2023

Advanced techniques in automated high-resolution scanning transmission electron microscopy

Scanning transmission electron microscopy is a common tool used to study the atomic structure of materials. It is an inherently multimodal tool allowing for the simultaneous acquisition of multiple information channels. Despite its versatility, however, experimental workflows currently rely heavily on experienced human operators and can only acquire data from small regions of a sample at a time. Here, we demonstrate a flexible pipeline-based system for high-throughput acquisition of atomic-resolution structural data using an all-piezo sample stage applied to large-scale imaging of nanoparticles and multimodal data acquisition. As a result, the system is available as part of the user program of the Molecular Foundry at Lawrence Berkeley National Laboratory.

4D-STEM↗
DOE OSTI2022

Structural Amorphization-Induced Topological Order

Electronic properties of crystals are inherently pertained to crystalline symmetry, so that amorphization that lowers and breaks symmetry is detrimental. One important crystalline property is electron band topology which is known to be weakened and destroyed by structural disorder. Here, we report a counterintuitive theoretical discovery that atomic structural disorder by amorphization can in fact induce electronic order of topology in an otherwise topologically trivial crystal. The resulting nontrivial topology is characterized by a nonzero spin Bott index, associated with robust topological edge states and quantized conductance. Further, the underlying topological phase transition (TPT) from a trivial crystal to a topological amorphous is analyzed by mapping out a phase diagram in the degree of structural disorder using an effective medium theory. The atomic disorder is revealed to induce topological order by renormalizing the spectral gap toward nontriviality near the phase boundary. As a concrete example, we further show such TPT in amorphous stanane by first-principles calculations. Our findings point to possible observation of an electronic ordering transition accompanied by a structural disorder transition.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Bottom-up graphene nanoribbon field-effect transistors

Recently developed processes have enabled bottom-up chemical synthesis of graphene nanoribbons (GNRs) with precise atomic structure. These GNRs are ideal candidates for electronic devices because of their uniformity, extremely narrow width below 1 nm, atomically perfect edge structure, and desirable electronic properties. Here, we demonstrate nano-scale chemically synthesized GNR field-effect transistors, made possible by development of a reliable layer transfer process. We observe strong environmental sensitivity and unique transport behavior characteristic of sub-1 nm width GNRs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Atomic and electronic structure of the ferroelectric BaTiO{sub 3}/Ge(001) interface

In this study, we demonstrate the epitaxial growth of BaTiO{sub 3} on Ge(001) by molecular beam epitaxy using a thin Zintl template buffer layer. A combination of density functional theory, atomic-resolution electron microscopy and in situ photoemission spectroscopy is used to investigate the electronic properties and atomic structure of the BaTiO{sub 3}/Ge interface. Aberration-corrected scanning transmission electron micrographs reveal that the Ge(001) 2 × 1 surface reconstruction remains intact during the subsequent BaTiO{sub 3} growth, thereby enabling a choice to be made between several theoretically predicted interface structures. The measured valence band offset of 2.7 eV matches well with the theoretical value of 2.5 eV based on the model structure for an in-plane-polarized interface. The agreement between the calculated and measured band offsets, which are highly sensitive to the detailed atomic arrangement, indicates that the most likely BaTiO{sub 3}/Ge(001) interface structure has been identified.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Optical waveguiding by atomic entanglement in multilevel atom arrays

The optical properties of subwavelength arrays of atoms or other quantum emitters have attracted significant interest recently. For example, the strong constructive or destructive interference of emitted light enables arrays to function as nearly perfect mirrors, support topological edge states, and allow for exponentially better quantum memories. In these proposals, the assumed atomic structure was simple, consisting of a unique electronic ground state. Within linear optics, the system is then equivalent to a periodic array of classical dielectric particles, whose periodicity supports the emergence of guided modes. However, it has not been known whether such phenomena persist in the presence of hyperfine structure, as exhibited by most quantum emitters. Here, we show that waveguiding can arise from rich atomic entanglement as a quantum many-body effect and elucidate the necessary conditions. Our work represents a significant step forward in understanding collective effects in arrays of atoms with realistic electronic structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Multimetallic Core/Interlayer/Shell Nanostructures as Advanced Electrocatalysts

The fine balance between activity and durability is crucial for the development of high performance electrocatalysts. The importance of atomic structure and compositional gradients is a guiding principle in exploiting the knowledge from well-defined materials in the design of novel electrocatalysts with a Ni core, Au interlayer and PtNi shell nanostructure (Ni@Au@PtNi). This multimetallic system is found to have the optimal balance of activity and durability due to the synergy between stabilizing effect of subsurface Au and modified electronic structure of surface Pt through interaction with subsurface Ni atoms. The electrocatalysts with Ni@Au@PtNi core-interlayer-shell structure exhibit high intrinsic and mass activities as well as superior durability for the oxygen reduction reaction with less than 10% activity loss after 10,000 potential cycles between 0.6 and 1.1 V vs. the reversible hydrogen electrode.

activity↗
DOE OSTI2016

Wettability and friction of water on a MoS{sub 2} nanosheet

The molybdenum disulfide (MoS{sub 2}) nanosheet is a promising two-dimensional (2D) material and has recently been used in biological sensing. While the electronic structure of 2D MoS{sub 2} sheet has been actively studied, the role of its atomic structure and thus the interfacial interactions with bio-fluids are still elusive. Using Molecular dynamics simulations, we developed MoS{sub 2} force field parameters to reproduce the experimentally determined water contact angle of the MoS{sub 2} nanosheet and then predicted the slip-length of water that has not been measured in experiment yet. Simulation results suggest that the MoS{sub 2} nanosheet is a hydrophobic and low-friction surface, despite its seemingly significant charges of surface atoms and relatively strong strength of van der Waals potentials. We expect that the developed force fields for depicting surface atoms of MoS{sub 2} will facilitate future research in understanding biomolecule-MoS{sub 2} interactions in MoS{sub 2}-based biosensors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces

Identifying and understanding relationships between the electronic and atomic structure of surfaces and their catalytic activity is an essential step towards the rational design of heterogeneous catalysts for both thermal and electrochemical applications. Herein, we identify a relationship between the atom-projected density of states of surface oxygen and its ability to make and break bonds with the surrounding metal atoms and hydrogen. This structure-property relationship is shown to hold across different classes of materials (metals, rutile metal-oxides, and perovskite metal-oxides) and for different oxygen binding sites ( i.e. different oxygen coordination numbers). We utilize understanding from the d -band model and the simple two-level quantum coupling problem to shed light on the physical origin of this relationship for transition metal surfaces and we hypothesize similar principles extend to the other materials considered. As a result, we demonstrate the utility of the identified descriptor to serve as a tool for high throughput screening of oxygen active sites for large systems where many unique oxygen sites exist and can be computationally expensive to probe individually. As an example, we predict the reactivity of 36 unique oxygen atoms at a kinked RuO 2 extended surface from a single self-consistent DFT calculation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗