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DOE OSTI2017

Rotational superstructure in van der Waals heterostructure of self-assembled C 60 monolayer on the WSe 2 surface

Hybrid van der Waals (vdW) heterostructures composed of two-dimensional (2D) layered materials and self-assembled organic molecules are promising systems for electronic and optoelectronic applications with enhanced properties and performance. Control of molecular assembly is therefore paramount to fundamentally understand the nucleation, ordering, alignment, and electronic interaction of organic molecules with 2D materials. Here, we report the formation and detailed study of highly ordered, crystalline monolayers of C 60 molecules self-assembled on the surface of WSe 2 in well-ordered arrays with large grain sizes (~5 μm). Using high-resolution scanning tunneling microscopy (STM), we observe a periodic 2 × 2 superstructure in the C 60 monolayer and identify four distinct molecular appearances. Using vdW-corrected ab initio density functional theory (DFT) simulations, we determine that the interplay between vdW and Coulomb interactions as well as adsorbate–adsorbate and adsorbate–substrate interactions results in specific rotational arrangements of the molecules forming the superstructure. The orbital ordering through the relative positions of bonds in adjacent molecules creates a charge redistribution that links the molecule units in a long-range network. Furthermore, this rotational superstructure extends throughout the self-assembled monolayer and opens a pathway towards engineering aligned hybrid organic/inorganic vdW heterostructures with 2D layered materials in a precise and controlled way.

36 MATERIALS SCIENCE↗

DOE OSTI2013

CPT-conserved effective mass Hamiltonians through first and higher order charge operator C in a supersymmetric framework

This paper examines the features of a generalized position-dependent mass Hamiltonian H{sub m} in a supersymmetric framework in which the constraints of pseudo-Hermiticity and CPT are naturally embedded. Different representations of the charge operator are considered that lead to new mass-deformed superpotentials W{sub m}(x) which are inherently PT-symmetric. The qualitative spectral behavior of H{sub m} is studied and several interesting consequences are noted.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2013

Random telegraph signals by alkanethiol-protected Au nanoparticles in chemically assembled single-electron transistors

We have studied random telegraph signals (RTSs) in a chemically assembled single-electron transistor (SET) at temperatures as low as 300 mK. The RTSs in the chemically assembled SET were investigated by measuring the source–drain current, using a histogram of the RTS dwell time, and calculating the power spectrum density of the drain current–time characteristics. It was found that the dwell time of the RTS was dependent on the drain voltage of the SET, but was independent of the gate voltage. Considering the spatial structure of the chemically assembled SET, the origin of the RTS is attributed to the trapped charges on an alkanethiol-protected Au nanoparticle positioned near the SET. These results are important as they will help to realize stable chemically assembled SETs in practical applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

All-atom molecular dynamics calculation study of entire poliovirus empty capsids in solution

Small viruses that belong, for example, to the Picornaviridae, such as poliovirus and foot-and-mouth disease virus, consist simply of capsid proteins and a single-stranded RNA (ssRNA) genome. The capsids are quite stable in solution to protect the genome from the environment. Here, based on long-time and large-scale 6.5 × 10{sup 6} all-atom molecular dynamics calculations for the Mahoney strain of poliovirus, we show microscopic properties of the viral capsids at a molecular level. First, we found equilibrium rapid exchange of water molecules across the capsid. The exchange rate is so high that all water molecules inside the capsid (about 200 000) can leave the capsid and be replaced by water molecules from the outside in about 25 μs. This explains the capsid's tolerance to high pressures and deactivation by exsiccation. In contrast, the capsid did not exchange ions, at least within the present simulation time of 200 ns. This implies that the capsid can function, in principle, as a semipermeable membrane. We also found that, similar to the xylem of trees, the pressure of the solution inside the capsid without the genome was negative. This is caused by coulombic interaction of the solution inside the capsid with the capsid excess charges. The negative pressure may be compensated by positive osmotic pressure by the solution-soluble ssRNA and the counter ions introduced into it.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Instabilities in a capacitively coupled oxygen plasma

Periodic fluctuations in the frequency range from 0.3 to 3 kHz were experimentally investigated in capacitively coupled radio frequency (13.56 MHz) oxygen plasma. The Gaussian beam microwave interferometry directly provides the line integrated electron density fluctuations. A system of two Langmuir probes measured the floating potential spatially (axial, radial) and temporally resolved. Hence, the floating potential fluctuation development is mapped within the discharge volume and provides a kind of discharge breathing and no wave propagation. Finally, it was measured the optical emission pattern of atomic oxygen during the fluctuation as well as the RF phase resolved optical emission intensity at selected phase position of the fluctuation by an intensified charge-coupled device camera. The deduced excitation rate pattern reveals the RF sheath dynamics and electron heating mechanisms, which is changing between low and high electronegativity during a fluctuation cycle. A perturbation calculation was taken into account using a global model with 15 elementary collision processes in the balance equations for the charged plasma species (O{sub 2}{sup +}, e, O{sup −}, O{sub 2}{sup −}) and a harmonic perturbation. The calculated frequencies agree with the experimentally observed frequencies. Whereby, the electron attachment/detachment processes are important for the generation of this instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Anomalous Hall effect in epitaxial ferrimagnetic anti-perovskite Mn{sub 4−x}Dy{sub x}N films

Anomalous Hall effect (AHE) has been studied for ferrimagnetic antiperovskite Mn{sub 4−x}Dy{sub x}N films grown by molecular-beam epitaxy. The introduction of Dy changes the AHE dramatically, even changes its sign, while the variations in magnetization are negligible. Two sign reversals of the AHE (negative-positive-negative) are ascribed to the variation of charge carriers as a result of Fermi surface reconstruction. We further demonstrate that the AHE current J{sub AH} is dissipationless (independent of the scattering rate), by confirming that anomalous Hall conductivity, σ{sub AH}, is proportional to the carrier density n at 5 K. Our study may provide a route to further utilize antiperovskite manganese nitrides in spintronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

We extend the definition of the electronic chemical potential (μ{sub e}) and chemical hardness (η{sub e}) to finite temperatures by considering a reactive chemical species as a true open system to the exchange of electrons, working exclusively within the framework of the grand canonical ensemble. As in the zero temperature derivation of these descriptors, the response of a chemical reagent to electron-transfer is determined by the response of the (average) electronic energy of the system, and not by intrinsic thermodynamic properties like the chemical potential of the electron-reservoir which is, in general, different from the electronic chemical potential, μ{sub e}. Although the dependence of the electronic energy on electron number qualitatively resembles the piecewise-continuous straight-line profile for low electronic temperatures (up to ca. 5000 K), the introduction of the temperature as a free variable smoothens this profile, so that derivatives (of all orders) of the average electronic energy with respect to the average electron number exist and can be evaluated analytically. Assuming a three-state ensemble, well-known results for the electronic chemical potential at negative (−I), positive (−A), and zero values of the fractional charge (−(I + A)/2) are recovered. Similarly, in the zero temperature limit, the chemical hardness is formally expressed as a Dirac delta function in the particle number and satisfies the well-known reciprocity relation with the global softness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

A comparative study of capacitively coupled HBr/He, HBr/Ar plasmas for etching applications: Numerical investigation by fluid model

Fluid model has been applied to perform a comparative study of hydrogen bromide (HBr)/He and HBr/Ar capacitively coupled plasma discharges that are being used for anisotropic etching process. This model has been used to identify the most dominant species in HBr based plasmas. Our simulation results show that the neutral species like H and Br, which are the key player in chemical etching, have bell shape distribution, while ions like HBr{sup +}, Br{sup +}, which play a dominant rule in the physical etching, have double humped distribution and show peaks near electrodes. It was found that the dilution of HBr by Ar and/or He results in an increase in electron density and electron temperature, which results in more ionization and dissociation and hence higher densities of neutral and charged species can be achieved. The ratio of positive ion flux to the neutral flux increases with an increase in additive gas fraction. Compare to HBr/He plasma, the HBr/Ar plasma shows a maximum change in the ion density and flux and hence the etching rate can be considered in the ion-assisted and in the ion-flux etch regime in HBr/Ar discharge. The densities of electron and other dominant species in HBr/Ar plasma are higher than those of HBr/He plasma. The densities and fluxes of the active neutrals and positive ions for etching and subsequently chemical etching versus physical sputtering in HBr/Ar and HBr/He plasmas discharge can be controlled by tuning gas mixture ratio and the desire etching can be achieved.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

Tunable artificial topological Hall effects in van der Waals heterointerfaces

The topological Hall effect (THE) originating from a real-space Berry phase is a significant transport signal for chiral spin textures and has been extensively investigated recently due to its potential applications in topological spintronics. Recently, chiral spin textures and THE were realized in heterointerfaces where spatial inversion symmetry is naturally broken. However, multichannel transport in heterointerfaces can mask the intrinsic THE associated with chiral spin textures. We systematically investigate multichannel transport in two different kinds of van der Waals (vdW) heterointerfaces. In ferromagnetic-ferromagnetic (FM-FM) heterointerfaces with two opposite anomalous Hall effects, multichannel transport has mimicked both positive and negative THE without involving any topological charges, which is dubbed as an artificial THE. Moreover, artificial THEs were also observed in FM-metal heterointerfaces consisting of a single FM layer stacked onto a nodal-line semimetal; this was attributed to the presence of multichannel transport as well. Our findings provide an alternative explanation for THE-like features in heterointerfaces. They also reveal exotic multichannel transport properties in vdW heterointerfaces which could facilitate the development of multifunctional nanodevices based on vdW heterointerfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Direct measurements of the ionization potential depression in a dense plasma

We have used the Linac Coherent Light Source to generate solid-density aluminum plasmas at temperatures of up to 180 eV. By varying the photon energy of the x rays that both create and probe the plasma, and observing the K-α fluorescence, we can directly measure the position of the K edge of the highly charged ions within the system. Lastly, the results are found to disagree with the predictions of the extensively used Stewart-Pyatt model, but are consistent with the earlier model of Ecker and Kroll, which predicts significantly greater depression of the ionization potential.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Neutron detection using a crystal ball calorimeter

The program of experiments of the A2 Collaboration performed on a beam of tagged photons of the MAMI electron microtron in Mainz (Germany) includes precision measurements of the total and differential cross sections of the pion photoproduction on neutrons of a deuterium target. The determination of the detector ability to detect neutrons is undoubtedly one of the important problems of the experiment. The calorimetric system of the detector contains a segmented NaI Crystal Ball detector, which gives information about the position, energy, and detection time of neutral and charged particles in a wide angular range. In this work, we describe the measurement of the neutron detection efficiency in the energy range from 20 to 400MeV. The results are compared with BNL data obtained on a pion beam and proton target.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

Pushing the limits of pulse shape discrimination in a large liquid xenon detector

Abstract The LUX-ZEPLIN (LZ) experiment is a direct-detection dark matter experiment, optimized to search for weakly interacting massive particles (WIMPs) through WIMP-nucleon interactions. The main challenge in dark matter detection is differentiating between WIMP signals and background events. In LZ, the ratio of ionization to scintillation signals (charge-to-light) is the primary method for rejecting electronic recoil (ER) background. Pulse shape discrimination (PSD) offers a method for additional ER backgrounds rejection in liquid xenon detectors. In this paper, the discrimination power of PSD with the LZ experiment is discussed. To precisely characterize the scintillation pulse shape, an analysis framework is developed to reconstruct the detection time of individual photons. Using LZ calibration data, the photon-timing tail fraction discriminator is optimized and achieves ER leakage as low as $$15\%$$ 15 % . For specific background processes such as $$^{124}$$ 124 Xe double electron capture, the leakage is reduced further to about $$5\%$$ 5 % . PSD is combined with charge-to-light to form two-factor discrimination (TFD). The optimized TFD performance is compared with the performance of the charge-to-light method, with the corresponding false positive rate reduced by up to a factor of two for large scintillation pulses. Finally, PSD and TFD are applied to data from LZ’s WS2024 run and their performance is summarized.

Akerib, D. S. [SLAC National Accelerator Laborator↗

DOE OSTI2022

Low Mass Straw Tube Tracker for the Mu2e Experiment

The Mu2e Tracker is a state of the art low mass straw tube detector that will look for charged lepton flavor violation (CLFV) by measuring the position and the momentum of the monochromatic 105 MeV/c electron from the $\mu^- N\rightarrow e^- N$ neutrinoless electron conversion in the presence of aluminum nucleus. To achieve this goal, the tracker needs to have momentum resolution of less than 180 keV/c \cite{TDR} for the conversion electron spectrum. The tracker is still under construction with the joint effort of several institutes. This paper will detail technical information about the Mu2e tracker and show early cosmics data taken with a production tracker plane.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1977

Plasma analyzer for the Pioneer Jupiter missions

A description is given of the NASA/Ames Research Center Plasma Probe on board the Jupiter Missions of the Pioneer 10 and 11 spacecraft. The instrument has two quadrispherical electrostatic analyzer units; one has high sensitivity and resolution and the other is capable of measuring large fluxes of solar wind particles. The two analyzer units measure particle energy-to-charge ratio, flux, and direction of flow for positive ions and electrons over the wide range of particle densities found in the solar wind during the Jupiter missions. Data formats in space and ground data processing, the NASA/Ames Research Center plasma probe calibration facility, and the instrument response functions are also described.

Mckibbin, D. D.↗

NASA NTRS1979

Plasma Interaction Experiment (PIX) flight results

An auxiliary payload package called PIX (plasma interaction experiment) was launched on March 5, 1978, on the LANDSAT 3 launch vehicle to study interactions between the space charged-particle environment and surfaces at high applied positive and negative voltages. Three experimental surfaces were used in this package: a plain disk to act as a control, a disk on a Kapton sheet to determine the effect of surrounding insulation on current collection, and a small solar-array segment to evaluate the effect of distributing biased surfaces among an array of insulators. Only half of the results from the 4 hours of PIX operations were recovered. The results did verify effects found in ground simulation testing. The results of this experiment are discussed in detail.

Grier, N. T.↗

NASA NTRS1982

Numerical simulation of the flow and fuel-air mixing in an axisymmetric piston-cylinder arrangement

The implicit factored method of Beam and Warming was employed to describe the flow and the fuel-air mixing in an axisymmetric piston-cylinder configuration during the intake and compression strokes. The governing equations were established on the basis of laminar flow. The increased mixing due to turbulence was simulated by appropriately chosen effective transport properties. Calculations were performed for single-component gases and for two-component gases and for two-component gas mixtures. The flow field was calculated as functions of time and position for different geometries, piston speeds, intake-charge-to-residual-gas-pressure ratios, and species mass fractions of the intake charge. Results are presented in graphical form which show the formation, growth, and break-up of those vortices which form during the intake stroke and the mixing of fuel and air throughout the intake and compression strokes. It is shown that at bore-to-stroke ratio of less than unity, the vortices may break-up during the intake stroke. It is also shown that vortices which do not break-up during the intake stroke coalesce during the compression stroke. The results generated were compared to existing numerical solutions and to available experimental data.

Shih, T. I. P.↗

NASA NTRS1985

Measuring Air-Ionizer Output

Test apparatus checks ion content of airstream from commercial air ionizer. Apparatus ensures ion output is sufficient to neutralize static charges in electronic assembly areas and concentrations of positive and negative ions are balanced.

Lonborg, J. O.↗

NASA NTRS1988

Generating Hyperthermal Atomic Oxygen

Atomic oxygen diffused through silver desorbed by low-energy electron impact. Oxygen atoms diffuse through silver foil and emerge on high-vacuum side, aided by electron-stimulated desorption. Atomic-oxygen flux levels range up to 10 to the 12th power cm to the negative 2 power S to the negative 1 power, and kinetic energies range from 1 to 10 eV. O positive and O negative ions swept aside by charged cylindrical grids.

Outlaw, Ronald A.↗