Density functional calculations of the influence of hydrogen adsorption on the surface relaxation of Ti(0001)

被引：33

作者：

Huda, MN

Kleinman, L

机构：

[1] Department of Physics, University of Texas at Austin, Austin

来源：

PHYSICAL REVIEW B | 2005年 / 71卷 / 24期

关键词：

D O I：

10.1103/PhysRevB.71.241406

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have calculated the effect of hydrogen adsorption on the work function and surface relaxation of Ti (0001). Calculations were performed for 100% and 25% coverage of the fcc and hcp adsorption sites as well as 100% coverage of both sites. The average of the relaxations obtained with 100% occupation of the fcc or hcp sites is in excellent agreement with experimental full coverage. With fractional hydrogen coverage, we find considerable difference in the relaxation of the surface Ti atoms, depending on their distances from the hydrogen atom.

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