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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Layer-resolved many-electron interactions in delafossite PdCoO2 from standing-wave photoemission spectroscopy

Abstract When a three-dimensional material is constructed by stacking different two-dimensional layers into an ordered structure, new and unique physical properties can emerge. An example is the delafossite PdCoO 2 , which consists of alternating layers of metallic Pd and Mott-insulating CoO 2 sheets. To understand the nature of the electronic coupling between the layers that gives rise to the unique properties of PdCoO 2 , we revealed its layer-resolved electronic structure combining standing-wave X-ray photoemission spectroscopy and ab initio many-body calculations. Experimentally, we have decomposed the measured VB spectrum into contributions from Pd and CoO 2 layers. Computationally, we find that many-body interactions in Pd and CoO 2 layers are highly different. Holes in the CoO 2 layer interact strongly with charge-transfer excitons in the same layer, whereas holes in the Pd layer couple to plasmons in the Pd layer. Interestingly, we find that holes in states hybridized across both layers couple to both types of excitations (charge-transfer excitons or plasmons), with the intensity of photoemission satellites being proportional to the projection of the state onto a given layer. This establishes satellites as a sensitive probe for inter-layer hybridization. These findings pave the way towards a better understanding of complex many-electron interactions in layered quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Electroweak baryogenesis and dark matter from a singlet Higgs

If the Higgs boson H couples to a singlet scalar S via λ{sub m}|H|{sup 2}S{sup 2}, a strong electroweak phase transition can be induced through a large potential barrier that exists already at zero temperature. In this case properties of the phase transition can be computed analytically. We show that electroweak baryogenesis can be achieved using CP violation from a dimension-6 operator that couples S to the top-quark mass, suppressed by a new physics scale that can be well above 1 TeV. Moreover the singlet is a dark matter candidate whose relic density is ∼<3% of the total dark matter density, but which nevertheless interacts strongly enough with nuclei (through Higgs exchange) to be just below the current XENON100 limits. The DM mass is predicted to be in the range 80–160 GeV.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Fermion–boson many-body interplay in a frustrated kagome paramagnet

Kagome-nets, appearing in electronic, photonic and cold-atom systems, host frustrated fermionic and bosonic excitations. However, it is rare to find a system to study their fermion–boson many-body interplay. Here we use state-of-the-art scanning tunneling microscopy/spectroscopy to discover unusual electronic coupling to flat-band phonons in a layered kagome paramagnet, CoSn. We image the kagome structure with unprecedented atomic resolution and observe the striking bosonic mode interacting with dispersive kagome electrons near the Fermi surface. At this mode energy, the fermionic quasi-particle dispersion exhibits a pronounced renormalization, signaling a giant coupling to bosons. Through the self-energy analysis, first-principles calculation, and a lattice vibration model, we present evidence that this mode arises from the geometrically frustrated phonon flat-band, which is the lattice bosonic analog of the kagome electron flat-band. Our findings provide the first example of kagome bosonic mode (flat-band phonon) in electronic excitations and its strong interaction with fermionic degrees of freedom in kagome-net materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Working Group Report: Quantum Chromodynamics

This is the summary report of the energy frontier QCD working group prepared for Snowmass 2013. We review the status of tools, both theoretical and experimental, for understanding the strong interactions at colliders. We attempt to prioritize important directions that future developments should take. Most of the efforts of the QCD working group concentrate on proton-proton colliders, at 14 TeV as planned for the next run of the LHC, and for 33 and 100 TeV, possible energies of the colliders that will be necessary to carry on the physics program started at 14 TeV. We also examine QCD predictions and measurements at lepton-lepton and lepton-hadron colliders, and in particular their ability to improve our knowledge of strong coupling constant and parton distribution functions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

High Surface Reactivity and Water Adsorption on NiFe 2 O 4 (111) Surfaces

Transition metal-doped ferrites are attractive candidates for a wide range of applications including catalysis and electronic and magnetic devices. Although their bulk characteristics are well-understood, very little is known about their surface properties at the molecular level. Here, we demonstrate high reactivity of NiFe 2 O 4 (111) surfaces, a Ni-doped ferrite, by elucidating the surface structure and water adsorption mechanism using density functional theory with on-site correction for Couloumb interaction (DFT + U). The surface reactivity of NiFe 2 O 4 (111) surfaces (with 0.25 ML Fe tet1 and 0.5 ML Fe oct2–tet1 terminations) is shown to be significantly higher in comparison with the undoped Fe 3 O 4 (111) surfaces. Dissociation of water is found to be highly favorable with an adsorption energy of -1.11 eV on the 0.25 ML Fe tet 1 terminated surface and -2.30 eV on the 0.5 ML Fe oct2–tet1 terminated surface. In addition, we computed a low activation barrier of 0.18 eV for single water molecule dissociation on the 0.25 ML Fe tet1 termination, while the corresponding dissociation reaction on the 0.5 ML Fe oct2–tet1 termination proceeded without a barrier. The reactivity of NiFe 2 O 4 surfaces toward water is understood based on strong interactions between the adsorbing OH radical molecular orbitals and the d orbitals of the surface Fe atom. In particular, the new bonding orbitals created due to the interaction of the OH 3σ orbital and the Fe d states are pushed deeper down the energy axis resulting in a greater energy gain and higher water adsorption strength in the case of 0.5 ML Fe oct2–tet1 termination. Furthermore, transition-metal surface resonances (TMSR) are found to be good descriptors of the surface reactivity in the two ferrites investigated and is a useful measure to design ferrite-based catalytic systems. These findings have strong implications toward the use of NiFe 2 O 4 as an effective metal-doped ferrite catalyst in a typical industrial process such as the water-gas shift (WGS) reaction and are of significance in fuel materials durability in nuclear reactors where ferrites are known to trap boron resulting in failure of the reactors.

Chemistry↗
DOE OSTI2024

Transverse momentum-dependent heavy-quark fragmentation at next-to-leading order

The transverse momentum-dependent fragmentation functions (TMD FFs) of heavy (bottom and charm) quarks, which we recently introduced, are universal building blocks that enter predictions for a large number of observables involving final-state heavy quarks or hadrons. They enable the extension of fixed-order subtraction schemes to quasi-collinear limits, and are of particular interest in their own right as probes of the nonperturbative dynamics of hadronization. In this paper we calculate all TMD FFs involving heavy quarks and the associated TMD matrix element in heavy-quark effective theory (HQET) to next-to-leading order in the strong interaction. Our results confirm the renormalization properties, large-mass, and small-mass consistency relations predicted in our earlier work. We also derive and confirm a prediction for the large-z behavior of the heavy-quark TMD FF by extending, for the first time, the formalism of joint resummation to capture quark mass effects in heavy-quark fragmentation. Our final results in position space agree with those of a recent calculation by another group that used a highly orthogonal organization of singularities in the intermediate momentum-space steps, providing a strong independent cross check. As an immediate application, we present the complete quark mass dependence of the energy-energy correlator (EEC) in the back-to-back limit at $\mathcal{O}\left({\alpha}_s\right)$.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Energy Exchange Dynamics and Relaxation of Excitations upon Strong Exciton–Plasmon Interaction in a Planar Nanostructure of Molecular J-Aggregates on a Metal Substrate

The kinetics of energy exchange between the plasmonic and excitonic subsystems in a “metal–dielectric–molecular layer” is studied for a planar composite nanostructure with a strong exciton–plasmon interaction. It is shown that the time dependence of the energy transfer between the components of the system has the character of damped oscillations, which depend on the prepared initial state, a number of relaxation parameters, the Rabi frequency, and the detuning from resonance.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Enhanced Surface Interactions Enable Fast Li + Conduction in Oxide/Polymer Composite Electrolyte

Abstract Li + ‐conducting oxides are considered better ceramic fillers than Li + ‐insulating oxides for improving Li + conductivity in composite polymer electrolytes owing to their ability to conduct Li + through the ceramic oxide as well as across the oxide/polymer interface. Here we use two Li + ‐insulating oxides (fluorite Gd 0.1 Ce 0.9 O 1.95 and perovskite La 0.8 Sr 0.2 Ga 0.8 Mg 0.2 O 2.55 ) with a high concentration of oxygen vacancies to demonstrate two oxide/poly(ethylene oxide) (PEO)‐based polymer composite electrolytes, each with a Li + conductivity above 10 −4 S cm −1 at 30 °C. Li solid‐state NMR results show an increase in Li + ions (>10 %) occupying the more mobile A2 environment in the composite electrolytes. This increase in A2‐site occupancy originates from the strong interaction between the O 2− of Li‐salt anion and the surface oxygen vacancies of each oxide and contributes to the more facile Li + transport. All‐solid‐state Li‐metal cells with these composite electrolytes demonstrate a small interfacial resistance with good cycling performance at 35 °C.

Wu, Nan↗
NASA NTRS1995

The Unusual X-Ray Collision Morphology of NGC 4782/4783 (3C 278)

Deep ROSAT HRI (High-Resolution Imager) imaging of the X-ray-emitting gas associated with the colliding elliptical galaxy pair NGC 4782/4783 reveals for the first time the complexity of the hot gas distribution in a pair of close interacting galaxies. The HRI image of NGC 4782/4783 shows hot gas around each galaxy, a high surface brightness X-ray bridge connecting the galaxy pair, tidal-like tails emerging from the two galaxies, and a sheet of gas at the interaction interface between the two galaxies. The hot gas distributions do not peak at the optical centers of the galaxies but are displaced in the same sense as the tidal distensions seen in the optical luminosity distributions. All of these remarkable features show the complexity of structure that develops in the hot gas distribution when both hydrodynamical and tidal forces come into play during collisions between ellipticals with hot gas components. Models by Borne and Colina of the bent two-sided radio jet 3C 278 (associated with NGC 4782) indicated that there must be a strong interaction between the hot gas components of NGC 4782,/4783 and that the deflection of the radio jets is likely caused by the ram pressure exerted on the jet plasma by the hot gas associated with the passing companion NGC 4783. These conclusions are qualitatively confirmed by the HRI image and substantiate the major role played by the hot interstellar medium, and its asymmetries, in the propagation and entrainment of radio jets in colliding radio host ellipticals.

Colina, Luis↗
DOE OSTI2020

3D full wave fast wave modeling with realistic antenna geometry and SOL plasma

This paper reports the significant advancement of our ability to model and to understand how RF waves interact with the SOL plasma, by simulating the full torus 3D SOL plasma together with the antenna and core plasma. We introduce and use a recently developed and open source code, Petra-M, which was constructed on the scalable MFEM C++ finite element library, and performed 3D full wave simulations in the HHFW regime for both NSTX-U and LAPD plasmas. A first full wave simulation for a full 3D torus including a realistic antenna geometry and SOL plasma region for NSTX-U is presented. A scan of the antenna phasing shows a strong interaction between FWs and the SOL plasma for lower antenna phasing, which is consistent with previous NSTX HHFW observations. The effect of the 3D wave field on the fast ion population from NBI beams in NSTX-U is also discussed by using the 3D field obtained from the Petra-M simulations in the full-orbit following particle SPIRAL code. On LAPD, 3D full wave simulations of a new HHFW 4-strap antenna recently installed by TAE Technologies on LAPD are performed showing a qualitative agreement with experimental data.

Bertelli, Nicola↗
DOE OSTI2026

pH‐Mediated Strong Metal‐Support Interaction Construction Through Dynamic Fermi Level Tuning

The metal–support interface is central to governing catalytic transformations. While strong metal–support interaction (SMSI) is an established strategy to tailor the morphology and electronic properties of supported metal catalysts, the role of interfacial charge redistribution in SMSI formation remains poorly understood and rarely leveraged. Here, in this study, we report a dual-stimuli approach that combines pH modulation with ultrasonication to mediate SMSI construction in aqueous solution through dynamic Fermi level tuning. By leveraging in situ pH-driven charge redistribution at the metal–support interface, we achieve controllable SMSI encapsulation of metal nanoparticles, as verified by electrochemical analysis, work function measurements, and x-ray-based techniques. The resulting catalysts exhibit tunable SMSI features and deliver enhanced activity and selectivity in hydrogenation reactions. This work establishes a facile strategy to modulate catalyst structure and electronic properties by exploiting Fermi level variation as a driving force, thereby advancing rational SMSI design and catalytic performance across diverse environments.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Probing surface-adsorbate interactions through active particle dynamics

Adsorbate molecules present in a reaction mixture may bind to and block catalytic sites. Measurement of the surface coverage of these molecules via adsorption isotherms is critical for modeling and design of catalytic reactions on surfaces. However, it is challenging to measure isotherms in solution in a way that is directly relevant to catalytic activity under reaction conditions, particularly since adsorbates may bind with an enormous range of surface affinity parameters. Here we used the motion of self-propelled catalytic Janus particles, which employ the decomposition of hydrogen peroxide fuel as a propulsion mechanism, to determine the effective surface coverage of thioglycerol, furfural, and ethanol on a platinum surface as a function of concentration in aqueous solution by measuring the decrease in active motion due to the blocking of active sites. For strongly adsorbing thioglycerol, this effective coverage was compared and contrasted to the total adsorbed amount measured using inductively-coupled plasma analysis. Demonstrating the broad applicability of this approach, the surface affinity of the three adsorbates spanned more than four orders of magnitude. For each species, the adsorbate-mediated attenuation of active motion occurred over a wide concentration range and was well-described by a Langmuir isotherm. The strongly interacting thioglycerol had the highest affinity towards the surface (K a = 15.5 ± 4.3 mM –1 ) and fully deactivated the active particle motion at surface saturation. Furfural had an intermediate affinity (K a = 0.42 ± 0.07 mM –1 ) but did not fully block H 2 O 2 access to the surface at apparent saturation, consistent with a maximum fractional surface coverage of θ max = 0.67. Ethanol exhibited even lower affinity (K a = 0.0025 ± 2x10 -4 mM –1 ) and its coverage saturated at only θ max = 0.38. Analysis of isotherms at elevated temperatures enabled direct extraction of the enthalpies of adsorption. The degree of surface coverage at adsorbate saturation appeared to correlate with the relative energies of adsorption for the different adsorbate species and was consistent with adsorbate saturation of one of multiple active site populations towards H 2 O 2 decomposition. Furthermore, computational investigations into solvent effects on furfural adsorption showed good quantitative agreement with the experimental results. This work leverages unique properties of active particles to explore fundamental catalysis questions and demonstrates a novel paradigm for significant and experimentally accessible multidisciplinary research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Direct Oxidation of Methane to Methanol Enabled by Electronic Atomic Monolayer–Metal Support Interaction

Direct, catalytic oxidation of methane to methanol (MTM) with molecular oxygen is a highly desirable process to valorize methane. We propose that Rh-doped graphene (GR) supported on Ni(111) can be a promising catalyst for MTM with appreciable activity and selectivity. In the absence of the Ni(111) support, a MTM process is difficult. The catalytic activity of the Rh-doped GR is enabled by the Ni(111) support that covalently binds the Rh-doped GR and significantly modifies its properties, leading to facile O 2 activation by the synergy of the Rh dopant and the neighboring carbon atom of GR. The highly activated O 2 and the Rh dopant in turn activate CH 4 . Strikingly, the methane C–H bond breaking is preferred over methanol C–H bond breaking at 473 K. Here, the strong interaction between TM-doped GR and Ni(111) is found to be a general mechanism for regulating the adsorption strength of various molecules, providing important insight for tuning the properties of single-atom catalysts.

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

Functional metal–organic frameworks as effective sensors of gases and volatile compounds

Developing efficient sensor materials with superior performance for selective, fast and sensitive detection of gases and volatile organic compounds (VOCs) is essential for human health and environmental protection, through monitoring indoor and outdoor air pollutions, managing industrial processes, controlling food quality and assisting early diagnosis of diseases. Metal–organic frameworks (MOFs) are a unique type of crystalline and porous solid material constructed from metal nodes (metal ions or clusters) and functional organic ligands. They have been investigated extensively for possible use as high performance sensors for the detection of many different gases and VOCs in recent years, due to their large surface area, tunable pore size, functionalizable sites and intriguing properties, such as electrical conductivity, magnetism, ferroelectricity, luminescence and chromism. The high porosity of MOFs allows them to interact strongly with various analytes, including gases and VOCs, thus resulting in easily measurable responses to different physicochemical parameters. Although much of the recent work on MOF-based luminescent sensors have been summarized in several excellent reviews (up to 2018), a comprehensive overview of these materials for sensing gases and VOCs based on chemiresistive, magnetic, ferroelectric, and colorimertic mechanisms is missing. In this review, we highlight the most recent progress in developing MOF sensing and switching materials with an emphasis on sensing mechanisms based on electricity, magnetism, ferroelectricity and chromism. We provide a comprehensive analysis on the MOF–analyte interactions in these processes, which play a key role in the sensing performance of the MOF-based sensors and switches. We discuss in detail possible applications of MOF-based sensing and switching materials in detecting oxygen, water vapor, toxic industrial gases (such as hydrogen sulfide, ammonia, sulfur dioxide, nitrous oxide, carbon oxides and carbon disulfide) and VOCs (such as aromatic and aliphatic hydrocarbons, ketones, alcohols, aldehydes, chlorinated hydrocarbons and N,N'-dimethylformamide). Altogether, this review serves as a timely source of information and provides insight for the future development of advanced MOF materials as next-generation gas and VOC sensors.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Insight into spin transport in oxide heterostructures from interface-resolved magnetic mapping

At interfaces between complex oxides, electronic, orbital and magnetic reconstructions may produce states of matter absent from the materials involved, offering novel possibilities for electronic and spintronic devices. Here we show that magnetic reconstruction has a strong influence on the interfacial spin selectivity, a key parameter controlling spin transport in magnetic tunnel junctions. In epitaxial heterostructures combining layers of antiferromagnetic LaFeO 3 (LFO) and ferromagnetic La 0.7 Sr 0.3 MnO 3 (LSMO), we find that a net magnetic moment is induced in the first few unit planes of LFO near the interface with LSMO. Using X-ray photoemission electron microscopy, we show that the ferromagnetic domain structure of the manganite electrodes is imprinted into the antiferromagnetic tunnel barrier, endowing it with spin selectivity. Finally, we find that the spin arrangement resulting from coexisting ferromagnetic and antiferromagnetic interactions strongly influences the tunnel magnetoresistance of LSMO/LFO/LSMO junctions through competing spin-polarization and spin-filtering effects.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Quantum partition functions of composite particles in a hydrogen-helium plasma via path integral Monte Carlo

We compute two- and three-body cluster functions that describe contributions of composite entities, like hydrogen atoms, ions H{sup −}, H{sub 2}{sup +}, and helium atoms, and also charge-charge and atom-charge interactions, to the equation of state of a hydrogen-helium mixture at low density. A cluster function has the structure of a truncated virial coefficient and behaves, at low temperatures, like a usual partition function for the composite entity. Our path integral Monte Carlo calculations use importance sampling to sample efficiently the cluster partition functions even at low temperatures where bound state contributions dominate. We also employ a new and efficient adaptive discretization scheme that allows one not only to eliminate Coulomb divergencies in discretized path integrals, but also to direct the computational effort where particles are close and thus strongly interacting. The numerical results for the two-body function agree with the analytically known quantum second virial coefficient. The three-body cluster functions are compared at low temperatures with familiar partition functions for composite entities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

FLArE up dark sectors with EM form factors at the LHC forward physics facility

Despite being mostly secluded, dark sector particles may feebly interact with photons via a small mass-dimension 4 millicharge, a mass-dimension 5 magnetic and electric dipole moment, or a mass-dimension 6 anapole moment and charge radius. If sufficiently light, the LHC may produce an intense and collimated beam of these particles in the far forward direction. We study the prospects of searching for such dark sector particles with electromagnetic form factors via their electron scattering signature in the Forward Liquid Argon Experiment (FLArE) at the Forward Physics Facility (FPF). We find that FLArE can provide new probes of sub-GeV dark particles with dipole moments and strong sensitivities for millicharged particles in the 100 MeV to 100 GeV region. This complements other search strategies using scintillation signatures or dark matter direct detection and allows for probing strongly interacting dark matter motivated by the EDGES anomaly. Along with the FORMOSA detector, this leads to a very versatile and leading experimental program in the search for millicharged particles in the FPF.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗