Au adsorption on W(100): calculation
Yu.A. Kuznetsov, M.N. Lapushkin
Ioffe Institute
DOI: 10.26456/pcascnn/2024.16.501
Original article
Abstract: The adsorption of gold atoms on the surface of the (100) tungsten face was calculated using the density functional method. A 2D layer of W atoms was used as a tungsten substrate. The 2D layer of W was modeled by a W(100) 2×2×2 supercell. The calculation was carried out for three sites of adsorption of the Au atom on the W(100) surface: in the hollow position, in the bridge position between the surface W atoms and on top the surface W atom. There was one Au atom per 8 surface W atoms. Adsorption of the Au atom in the bridge position is most preferable. The adsorption energy is 4,18 eV. Adsorption of Au atoms leads to the following reconstruction of the W surface: the shift of W atoms in the surface plane does not exceed 0,18 Å, and the shift of the upper layer of W atoms is 0,022 Å towards the volume of W. The valence band of the 2D W(100) layer is formed mainly W 5d electrons, with a minor contribution from W 6s electrons. Adsorption of gold leads to a change in the spectrum of the valence band of the tungsten surface layer.
Keywords: electronic structure, adsorption, interface, gold, tungsten
- Yurij A. Kuznetsov – Researcher, Ioffe Institute
- Mikhail N. Lapushkin – Ph. D., Docent, Senior Researcher, Ioffe Institute
Reference:
Kuznetsov, Yu.A. Au adsorption on W(100): calculation / Yu.A. Kuznetsov, M.N. Lapushkin // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2024. — I. 16. — P. 501-509. DOI: 10.26456/pcascnn/2024.16.501. (In Russian).
Full article (in Russian): download PDF file
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