Ge adsorption on W(100): calculations
Yu..A. Kuznetsov, M.N. Lapushkin
Ioffe Institute
DOI: 10.26456/pcascnn/2023.15.465
Short communication
Abstract: For the first time, the adsorption of germanium atoms on the (100) face of tungsten was calculated using the density functional theory. The tungsten substrate was made as a 2D layer. The W2D layer was modeled by a W(100) 2×2×2 supercell. The calculation of the electron density of state and the adsorption energy of a Ge atom was carried out for three adsorption sites of the Ge atom: in the hollow position, in the bridge position between surface W atoms, and above the surface W atom: one Ge atom per 8 surface W atoms (most preferably adsorption of a germanium atom in hollow position). The adsorption energy is significant: 6,38 eV. The adsorption of Ge atoms leads to an insignificant reconstruction of the W surface: the maximum shift of W atoms does not exceed 0,15 Å. The valence band of the W(100) 2D layer is formed mainly by W 5d electrons, with an insignificant contribution of W 6s electrons. The Ge band is formed by Ge 4p electrons and Ge 4s electrons.
Keywords: adsorption, electronic structure, interface, germanium, tungsten
- Yurij A. Kuznetsov – Researcher, Ioffe Institute
- Mikhail N. Lapushkin – Ph. D., Docent, Senior Researcher, Ioffe Institute
Reference:
Kuznetsov, Yu..A. Ge adsorption on W(100): calculations / Yu..A. Kuznetsov, M.N. Lapushkin // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2023. — I. 15. — P. 465-471. DOI: 10.26456/pcascnn/2023.15.465. (In Russian).
Full article (in Russian): download PDF file
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