Au adsorption on W(100): calculation
- Autores: Kuznetsov Y.A.1, Lapushkin M.N.1
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Afiliações:
- Ioffe Institute
- Edição: Nº 16 (2024)
- Páginas: 501-509
- Seção: First-principles and atomistic modeling
- URL: https://journals.rcsi.science/2226-4442/article/view/319455
- DOI: https://doi.org/10.26456/pcascnn/2024.16.501
- EDN: https://elibrary.ru/KGCLMJ
- ID: 319455
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Resumo
The adsorption of gold atoms on the surface of the (100) tungsten face was calculated using the density functional method. A 2 D layer of W atoms was used as a tungsten substrate. The 2 D 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 2 D W (100) layer is formed mainly W 5 d electrons, with a minor contribution from W 6 s electrons. Adsorption of gold leads to a change in the spectrum of the valence band of the tungsten surface layer.
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Sobre autores
Yurij Kuznetsov
Ioffe InstituteResearcher
Mikhail Lapushkin
Ioffe Institute
Email: lapushkin@ms.ioffe.ru
Ph. D., Docent, Senior Researcher
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