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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Impact of potassium doping on the electronic structure of tetracene and pentacene: An electron energy-loss study

We report the doping induced changes of the electronic structure of tetracene and pentacene probed by electron energy-loss spectroscopy in transmission. A comparison between the dynamic response of undoped and potassium-intercalated tetracene and pentacene emphasizes the appearance of a new excitation feature in the former gap upon potassium addition. Interestingly, the momentum dependency of this new excitation shows a negative dispersion. Moreover, the analysis of the C 1s and K 2p core-level excitation results in a significantly lower doping level compared to potassium doped picene, a recently discovered superconductor. Therefore, the present electronic structure investigations open a new pathway to better understand the exceptional differences between acenes and phenacene and their divergent behavior upon alkali doping.

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

Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV)

Low-energy (0-3 eV) ballistic electrons originated during the irradiation of biological material can interact with DNA/RNA nucleobases yielding transient-anion species which undergo decompositions. Since the discovery that these reactions can eventually lead to strand breaking of the DNA chains, great efforts have been dedicated to their study. The main fragmentation at the 0-3 eV energy range is the ejection of a hydrogen atom from the specific nitrogen positions. In the present study, the methodological approach introduced in a previous work on uracil [I. González-Ramírez et al., J. Chem. Theory Comput. 8, 2769-2776 (2012)] is employed to study the DNA canonical nucleobases fragmentations of N–H bonds induced by low-energy electrons. The approach is based on minimum energy path and linear interpolation of internal coordinates computations along the N–H dissociation channels carried out at the complete-active-space self-consistent field//complete-active-space second-order perturbation theory level. On the basis of the calculated theoretical quantities, new assignations for the adenine and cytosine anion yield curves are provided. In addition, the π{sub 1}{sup −} and π{sub 2}{sup −} states of the pyrimidine nucleobases are expected to produce the temporary anions at electron energies close to 1 and 2 eV, respectively. Finally, the present theoretical results do not allow to discard neither the dipole-bound nor the valence-bound mechanisms in the range of energies explored, suggesting that both possibilities may coexist in the experiments carried out with the isolated nucleobases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Resolution enhancement in transmission electron microscopy with 60-kV monochromated electron source

Transmission electron microscopy (TEM) at low accelerating voltages is useful to obtain images with low irradiation damage. For a low accelerating voltage, linear information transfer, which determines the resolution for observation of single-layered materials, is largely limited by defocus spread, which improves when a narrow energy spread is used in the electron source. In this study, we have evaluated the resolution of images obtained at 60 kV by TEM performed with a monochromated electron source. The defocus spread has been evaluated by comparing diffractogram tableaux from TEM images obtained under nonmonochromated and monochromated illumination. The information limits for different energy spreads were precisely measured by using diffractograms with a large beam tilt. The result shows that the information limit reaches 0.1 nm with an energy width of 0.10 eV. With this monochromated source and a higher-order aberration corrector, we have obtained images of single carbon atoms in a graphene sheet by TEM at 60 kV.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

Multi-reference (MR) electronic structure methods, such as MR configuration interaction or MR perturbation theory, can provide reliable energies and properties for many molecular phenomena like bond breaking, excited states, transition states or magnetic properties of transition metal complexes and clusters. However, owing to their inherent complexity, most MR methods are still too computationally expensive for large systems. Therefore the development of more computationally attractive MR approaches is necessary to enable routine application for large-scale chemical systems. Among the state-of-the-art MR methods, second-order N-electron valence state perturbation theory (NEVPT2) is an efficient, size-consistent, and intruder-state-free method. However, there are still two important bottlenecks in practical applications of NEVPT2 to large systems: (a) the high computational cost of NEVPT2 for large molecules, even with moderate active spaces and (b) the prohibitive cost for treating large active spaces. In this work, we address problem (a) by developing a linear scaling “partially contracted” NEVPT2 method. This development uses the idea of domain-based local pair natural orbitals (DLPNOs) to form a highly efficient algorithm. As shown previously in the framework of single-reference methods, the DLPNO concept leads to an enormous reduction in computational effort while at the same time providing high accuracy (approaching 99.9% of the correlation energy), robustness, and black-box character. In the DLPNO approach, the virtual space is spanned by pair natural orbitals that are expanded in terms of projected atomic orbitals in large orbital domains, while the inactive space is spanned by localized orbitals. The active orbitals are left untouched. Our implementation features a highly efficient “electron pair prescreening” that skips the negligible inactive pairs. The surviving pairs are treated using the partially contracted NEVPT2 formalism. A detailed comparison between the partial and strong contraction schemes is made, with conclusions that discourage the strong contraction scheme as a basis for local correlation methods due to its non-invariance with respect to rotations in the inactive and external subspaces. A minimal set of conservatively chosen truncation thresholds controls the accuracy of the method. With the default thresholds, about 99.9% of the canonical partially contracted NEVPT2 correlation energy is recovered while the crossover of the computational cost with the already very efficient canonical method occurs reasonably early; in linear chain type compounds at a chain length of around 80 atoms. Calculations are reported for systems with more than 300 atoms and 5400 basis functions.

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

The effect of electron transport on the characterization of x-ray free-electron laser pulses via ablation

The spatial intensity distribution of x-ray free-electron laser (XFEL) pulses in-focus is commonly characterized by performing ablative imprints in thin gold films on silica substrates. In many cases, the range of the electrons generated in the gold by x-ray absorption far exceeds the beam size, and so, it is not clear if the results of imprint studies are compromised by electron transport. Thermal conduction could further modify the energy density profile in the material. We used here a combination of Monte-Carlo transport and continuum models to quantify the accuracy of the imprint method for characterizing XFEL beam profiles. We found that for x-ray energies in the range of 1 to 10 keV, the actual and the measured beam diameters agree within 12% or better for beam diameters between 0.1 and 1 μm.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

RESOLVING THE ELECTRON TEMPERATURE DISCREPANCIES IN H II REGIONS AND PLANETARY NEBULAE: {kappa}-DISTRIBUTED ELECTRONS

The measurement of electron temperatures and metallicities in H II regions and planetary nebulae (PNe) has-for several decades-presented a problem: results obtained using different techniques disagree. What is worse, they disagree consistently. There have been numerous attempts to explain these discrepancies, but none has provided a satisfactory solution to the problem. In this paper, we explore the possibility that electrons in H II regions and PNe depart from a Maxwell-Boltzmann equilibrium energy distribution. We adopt a '{kappa}-distribution' for the electron energies. Such distributions are widely found in solar system plasmas, where they can be directly measured. This simple assumption is able to explain the temperature and metallicity discrepancies in H II regions and PNe arising from the different measurement techniques. We find that the energy distribution does not need to depart dramatically from an equilibrium distribution. From an examination of data from H II regions and PNe, it appears that {kappa} {approx}> 10 is sufficient to encompass nearly all objects. We argue that the kappa-distribution offers an important new insight into the physics of gaseous nebulae, both in the Milky Way and elsewhere, and one that promises significantly more accurate estimates of temperature and metallicity in these regions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Verwey transition as evolution from electronic nematicity to trimerons via electron-phonon coupling

Understanding the driving mechanisms behind metal-insulator transitions (MITs) is a critical step toward controlling material’s properties. Since the proposal of charge order–induced MIT in magnetite Fe 3 O 4 in 1939 by Verwey, the nature of the charge order and its role in the transition have remained elusive. Recently, a trimeron order was found in the low-temperature structure of Fe 3 O 4 ; however, the expected transition entropy change in forming trimeron is greater than the observed value, which arises a reexamination of the ground state in the high-temperature phase. Here, we use electron diffraction to unveil that a nematic charge order on particular Fe sites emerges in the high-temperature structure of bulk Fe 3 O 4 and that, upon cooling, a competitive intertwining of charge and lattice orders arouses the Verwey transition. Our findings discover an unconventional type of electronic nematicity in correlated materials and offer innovative insights into the transition mechanism in Fe 3 O 4 via the electron-phonon coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Transportation of high-current ion and electron beams in the accelerator drift gap in the presence of an additional electron background

The dynamics of a high-current ion beam propagating in the drift gap of a linear induction accelerator with collective focusing is studied using 3D numerical simulations in the framework of the full system of the Vlasov–Maxwell equations (code KARAT). The ion beam is neutralized by a comoving electron beam in the current density and, partially, in space charge, since the velocities of electrons and ions differ substantially. The dynamics of the high-current ion beam is investigated for different versions of additional neutralization of its space charge. It is established that, for a given configuration of the magnetic field and in the presence of a specially programmed injection of additional electrons from the boundary opposite to the ion injection boundary, the angular divergence of the ion beam almost vanishes, whereas the current of the ion beam at the exit from the accelerator drift gap changes insignificantly and the beam remains almost monoenergetic.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Electron Effective Mass and Momentum Relaxation Time in One-Sided δ-Doped PHEMT AlGaAs/InGaAs/GaAs Quantum Wells with High Electron Density

Using the Shubnikov–de Haas effect, the dependences of electron effective mass m* and transport and quantum momentum relaxation times in Al{sub 0.25}Ga{sub 0.75}As/In{sub 0.2}Ga{sub 0.8}As/GaAs pseudomorphic quantum wells with one-sided silicon δ-doping on the electron density in the range of (1.1–2.6) × 1012 cm{sup –2} have been established. Nonparabolicity coefficient m* in the linear approximation was found to be 0.133m{sub 0}/eV. Both the transport and quantum momentum relaxation times depend nonmonotonically on Hall electron density nH, which is related to the competition between growth mechanisms of the Fermi momentum and the increasing contribution of large-angle scattering with increasing donor concentration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Simulation of Electron Beam Dynamics in the 22 MeV Accelerator for a Coherent Electron Cooling Proof of Principle Experiment

Coherent electron cooling (CeC) offers a potential new method of cooling hadron beams in colliders such as the Relativistic Heavy Ion Collider (RHIC) or the future electron ion collider eRHIC. A 22 MeV linear accelerator is currently being built as part of a proof of principle experiment for CeC at Brookhaven National Laboratory (BNL). In this thesis we present a simulation of electron beam dynamics including space charge in the 22 MeV CeC proof of principle experiment using the program ASTRA (A Space charge TRacking Algorithm).

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Single-Digit Nanometer Electron-Beam Lithography with an Aberration-Corrected Scanning Transmission Electron Microscope

Here, we demonstrate extension of electron-beam lithography using conventional resists and pattern transfer processes to single-digit nanometer dimensions by employing an aberration-corrected scanning transmission electron microscope as the exposure tool. Here, we present results of single-digit nanometer patterning of two widely used electron-beam resists: poly (methyl methacrylate) and hydrogen silsesquioxane. The method achieves sub-5 nanometer features in poly (methyl methacrylate) and sub-10 nanometer resolution in hydrogen silsesquioxane. High-fidelity transfer of these patterns into target materials of choice can be performed using metal lift-off, plasma etch, and resist infiltration with organometallics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Copper fine-structure K-shell electron impact ionization cross sections for fast-electron diagnostic in laser-solid experiments

The K-shell electron impact ionization (EII) cross section, along with the K-shell fluorescence yield, is one of the key atomic parameters for fast-electron diagnostic in laser-solid experiments through the K-shell emission cross section. In addition, copper is a material that has been often used in those experiments because it has a maximum total K-shell emission yield. Furthermore, in a campaign dedicated to the modeling of the K lines of astrophysical interest (Palmeri et al., 2012), the K-shell fluorescence yields for the K-vacancy fine-structure atomic levels of all the copper isonuclear ions have been calculated. In this study, the K-shell EII cross sections connecting the ground and the metastable levels of the parent copper ions to the daughter ions K-vacancy levels considered in Palmeri et al. (2012) have been determined. The relativistic distorted-wave (DW) approximation implemented in the FAC atomic code has been used for the incident electron kinetic energies up to 10 times the K-shell threshold energies. Moreover, the resulting DW cross sections have been extrapolated at higher energies using the asymptotic form proposed by Davies et al. (2013)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Vanadium fine-structure K-shell electron impact ionization cross sections for fast-electron diagnostic in laser–solid experiments

The K-shell electron impact ionization (EII) cross section, along with the K-shell fluorescence yield, is one of the key atomic parameters for fast-electron diagnostic in laser–solid experiments through the K-shell emission cross section. In addition, in a campaign dedicated to the modeling of the K lines of astrophysical interest (Palmeri et al. (2012)), the K-shell fluorescence yields for the K-vacancy fine-structure atomic levels of all the vanadium isonuclear ions have been calculated. In this study, the K-shell EII cross sections connecting the ground and the metastable levels of the parent vanadium ions to the daughter ions K-vacancy levels considered in Palmeri et al. (2012) have been determined. The relativistic distorted-wave (DW) approximation implemented in the FAC atomic code has been used for the incident electron kinetic energies up to 20 times the K-shell threshold energies. Moreover, the resulting DW cross sections have been extrapolated at higher energies using the asymptotic behavior of the modified relativistic binary encounter Bethe model (MRBEB) of Guerra et al. (2012) with the density-effect correction proposed by Davies et al. (2013)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Scaffolds of magnetically active 3d metals in the valence electron controlled borides Ti{sub 9−x}M{sub 2+x}Ru{sub 18}B{sub 8} (M=Cr–Ni; x=0.5–1): Structutral, electronic and magnetic properties

Polycrystalline samples of the boride series Ti{sub 9−x}M{sub 2+x}Ru{sub 18}B{sub 8} (M=Cr, Co, Mn, Ni) including single crystals of Ti{sub 8}Co{sub 3}Ru{sub 18}B{sub 8} have been prepared by arc-melting the elements. The phases were characterized by powder X-ray diffraction (Rietveld refinement), single-crystal X-ray diffraction (for M=Co), and energy-dispersive X-ray (EDX) analysis. They are substitutional variants of the Zn{sub 11}Rh{sub 18}B{sub 8} structure type, space group P4/mbm (No. 127) and contain a “scaffold” structural unit (M-ladders interacting with M/Ti-chains) as well as isolated M/Ti-chains. According to DFT calculations, the Ru–X (X=B, Ti, Ti/M) bonding interactions are nearly constant throughout the series and responsible for the structural stability of these phases, whereas the M–M and Ru–M interactions vary significantly with varying valence electron count. Furthermore, density of states (DOS) analyses predict the phases with M=Mn and Ni to develop a total magnetic moment but not the M=Co phase. Susceptibility measurements confirm the Co phase to be paramagnetic and the Mn Phase orders ferrimagnetically below 120 K and thus develops a magnetic moment, as predicted. - Graphical abstract: The crystal structures of the new phases (M=Cr, Mn, Co, Ni) are confirmed by Rietveld refinement of powder diffraction data and single crystal X-ray diffraction (for M=Co) to contain beside the M-ladder also M/Ti-chains. Similar to the series Ti{sub 9}M{sub 2}Ru{sub 18}B{sub 8}, the crystal structure of the new phases are mainly stabilized by the heteroatomic Ru–B and Ru–Ti bonds that remain nearly constant throughout the series, whereas the M-containing bonds vary significantly with varying valence electron count. An experimental finding confirmed and even extended by COHP bonding analyses. In addition, the DOS analyses of the M-elements reveal the development of magnetic moments for the M=Mn, Ni cases but not for M=Co. Indeed, Ti{sub 8}Co{sub 3}Ru{sub 18}B{sub 8} was found experimentally to be a paramagnet and ferrimagnetic ordering below 120 K is found for M=Mn. Highlights: • Synthesis of the valence electron controlled borides Ti{sub 9−x}M{sub 2+x}Ru{sub 18}B{sub 8} (M=Cr–Ni). • Prediction of magnetic properties of Ti{sub 9−x}M{sub 2+x}Ru{sub 18}B{sub 8}. • Ferrimagnetic ordering found in Ti{sub 8}M{sub 3}Ru{sub 18}B{sub 8}. • Chemical bonding studied by density functional theory.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Measurements of the electron and muon inclusive cross-sections in proton-proton collisions at root s=7 TeV with the ATLAS detector

This Letter presents measurements of the differential cross-sections for inclusive electron and muon production in proton-proton collisions at a centre-of-mass energy of {radical}s = 7 TeV, using data collected by the ATLAS detector at the LHC. The muon cross-section is measured as a function of pT in the range 4 < pT < 100 GeV and within pseudorapidity |{eta}| < 2.5. In addition the electron and muon cross-sections are measured in the range 7 < pT < 26 GeV and within |{eta}| < 2.0, excluding 1.37 < |{eta}| < 1.52. Integrated luminosities of 1.3 pb{sup -1} and 1.4 pb{sup -1} are used for the electron and muon measurements, respectively. After subtraction of the W/Z/{gamma}{sm_bullet} contribution, the differential cross-sections are found to be in good agreement with theoretical predictions for heavy-flavour production obtained from Fixed Order NLO calculations with NLL high-pT resummation, and to be sensitive to the effects of NLL resummation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗