We develop the embedded-atom method [Phys. Rev. Lett. 50, 1285 (1983)], based on density-functional theory, as a new means of calculating ground-state properties of realistic metal systems. We derive an expression for the total energy of a metal using the embedding energy from which we obtain several ground-state properties, such as the lattice constant, elastic constants, sublimation energy, and vacancy-formation energy. We obtain the embedding energy and accompanying pair potentials semiempirically for Ni and Pd, and use these to treat several problems: surface energy and relaxation of the (100), (110), and (111) faces; properties of H in bulk metal (H migration, binding of H to vacancies, and lattice expansion in the hydride phase); binding site and adsorption energy of hydrogen on (100), (110), and (111) surfaces; and lastly, fracture of Ni and the effects of hydrogen on the fracture. We emphasize problems with hydrogen and with surfaces because none of these can be treated with pair potentials. The agreement with experiment, the applicability to practical problems, and the simplicity of the technique make it an effective tool for atomistic studies of defects in metals.

Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals

Surface science studies of model fuel cell electrocatalysts

Interfacial processes involving electrocatalytic evolution and oxidation of H2, and the role of chemisorbed H

Interaction of hydrogen with solid surfaces

Steam Reforming and Graphite Formation on Ni Catalysts

Chemisorption of CO on the Pt(111) surface

The discovery of room-temperature single-photon emitters (SPEs) hosted by two-dimensional hexagonal boron nitride (2D hBN) has sparked intense research interest. Although emitters in the vicinity of 2 eV have been studied extensively, their microscopic identity has remained elusive. The discussion of this class of SPEs has centered on point defects in the hBN crystal lattice, but none of the candidate defect structures have been able to capture the great heterogeneity in emitter properties that is observed experimentally. Employing a widely used sample preparation protocol but disentangling several confounding factors, we demonstrate conclusively that heterogeneous single-photon emission at ∼2 eV associated with hBN originates from organic molecules, presumably aromatic fluorophores. The appearance of those SPEs depends critically on the presence of organic processing residues during sample preparation, and emitters formed during heat treatment are not located within the hBN crystal as previously thought, but at the hBN/substrate interface. We further demonstrate that the same class of SPEs can be observed in a different 2D insulator, fluorophlogopite mica.

Organic Molecules as Origin of Visible-Range Single Photon Emission from Hexagonal Boron Nitride and Mica.

Unusual stacking sequence of MoS_2 and WS_2 vertical heterostructures in one-pot chemical vapor deposition growth

Abstract Charge Density Waves (CDW) are commonly associated with the presence of near-Fermi level states which are separated from others, or “nested", by a wavector of q . Here we use Angle-Resolved Photo Emission Spectroscopy (ARPES) on the CDW material Ta 2 NiSe 7 and identify a total absence of any plausible nesting of states at the primary CDW wavevector q . Nevertheless we observe spectral intensity on replicas of the hole-like valence bands, shifted by a wavevector of q , which appears with the CDW transition. In contrast, we find that there is a possible nesting at 2q , and associate the characters of these bands with the reported atomic modulations at 2q . Our comprehensive electronic structure perspective shows that the CDW-like transition of Ta 2 NiSe 7 is unique, with the primary wavevector q being unrelated to any low-energy states, but suggests that the reported modulation at 2q , which would plausibly connect low-energy states, might be more important for the overall energetics of the problem. 

/pdf/spectral-signatures-of-a-unique-charge-density-wave-in-29kvg0lz.pdf

Spectral signatures of a unique charge density wave in Ta2NiSe7

Absorption of a pulse of laser light in the surface region of a solid causes a fast temperature increase, followed, after the end of the laser pulse, by a rapid decrease to the base temperature. Experiments with a Nd laser (power 105 —10® W/cm2, half width of the pulse 150 //sec) showed that desorption of CO from a Pd surface reaches its maximum rate within the time constant of the system 0.5 msec). This effect can be used for example to investigate the kinetics of adsorption /desorption processes by means of relaxation methods.

Laser-induzierte schnelle thermische Desorption von Festkörper-Oberflächen

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