Enviar artigo por via de e-mail Ab Initio Simulation of Magnesium Surface Oxidation
- Autores: Saleev V.A.1, Shipilova A.V.1
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Afiliações:
- Samara National Research University
- Edição: Volume 45, Nº 10 (2018)
- Páginas: 311-313
- Seção: Article
- URL: https://journals.rcsi.science/1068-3356/article/view/228782
- DOI: https://doi.org/10.3103/S1068335618100068
- ID: 228782
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Resumo
Clean surface properties and oxygen adsorption on the magnesium crystal surface are simulated within the density functional theory methods in the CRYSTAL14 package. Magnesium surface energies for various crystallographic planes are determined. Electron work functions, interplane distances near the (001) surface, and molecular oxygen adsorption energies are calculated for various planes.
Sobre autores
V. Saleev
Samara National Research University
Autor responsável pela correspondência
Email: saleev@samsu.ru
Rússia, Moskovskoye shosse 34, Samara, 443086
A. Shipilova
Samara National Research University
Email: saleev@samsu.ru
Rússia, Moskovskoye shosse 34, Samara, 443086
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