First-principles calculation of oxygen adsorption on Zr(0001) surface: Possible site occupation between the second and the third layer
- Institute of Advanced Energy, Kyoto University, Uji, Kyoto 611 (Japan)
- Physics Department, Hong Kong University of Science and Technology, Clear Water Bay (Hong Kong)
- Ames Laboratory, United States Department of Energy, Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States)
The oxygen adsorption on the Zr(0001) surface is studied using first-principles total-energy and force calculations. We calculated the atomic structure, heat of adsorption, work function, and electronic structure for oxygen occupying various surface and subsurface sites for both the Zr(0001)-(1{times}1)-O and Zr(0001)- (2{times}1)-O system. We found that the energetically most favorable occupation sites for oxygen are the octahedral sites between the second and the third layer. The change in the work function induced by oxygen adsorption depends strongly on the position of the adsorbed oxygen atoms and the calculated change of work function at the energetically most favorable site is consistent with previous experiments. A large difference in the electronic structure between the overlayer and subsurface adsorption is also found. {copyright} {ital 1996 The American Physical Society.}
- Research Organization:
- Ames National Laboratory
- DOE Contract Number:
- W-7405-ENG-82
- OSTI ID:
- 397574
- Journal Information:
- Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 19 Vol. 54; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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