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物理学报. 2006, 55(11): 6025-6031.
doi: 10.7498/aps.55.6025.
原子氢在Be(1010)薄膜上吸附的第一性原理计算
- 收稿日期: 2006-03-29
- 修回日期: 2006-04-28
- 刊出日期: 2006-11-20
English Abstract
First-principles calculation of atomic hydrogen adsorption on Be(1010) thin films
- Received Date:
29 March 2006
- Accepted Date:
28 April 2006
- Published Online:
20 November 2006
Abstract: We present a first-principles study of the atomic hydrogen adsorption onto the Be(1010) thin film.There are two types of Be(1010)surfaces according to the interlayer spacing between the surface and its nearest-neighbor layer. We show that the H adsorption features on these two kinds of surfaces are remarkably different. The work function, averaged electrostatic potential, and the local charge density consistently show that the charge is transferred from H to Be for L-type surfaces, while the transfer process is inverted for S-type surfaces.
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Keywords:
- surface energy /
- work function /
- quantum size effects
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