Ab Initio Simulation of Magnesium Surface Oxidation
- Авторлар: Saleev V.A.1, Shipilova A.V.1
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Мекемелер:
- Samara National Research University
- Шығарылым: Том 45, № 10 (2018)
- Беттер: 311-313
- Бөлім: Article
- URL: https://journals.rcsi.science/1068-3356/article/view/228782
- DOI: https://doi.org/10.3103/S1068335618100068
- ID: 228782
Дәйексөз келтіру
Аннотация
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.
Авторлар туралы
V. Saleev
Samara National Research University
Хат алмасуға жауапты Автор.
Email: saleev@samsu.ru
Ресей, Moskovskoye shosse 34, Samara, 443086
A. Shipilova
Samara National Research University
Email: saleev@samsu.ru
Ресей, Moskovskoye shosse 34, Samara, 443086
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