CALCULATIONS OF HYDROGEN DIFFUSION IN THE Ti(0001)-(1 x 1) SURFACE BY FIRST PRINCIPLES

被引：2

作者：

Guo, J. X. ^{[1
]}

Guan, L. ^{[1
]}

Geng, B. ^{[1
]}

Li, Q. ^{[1
]}

Zhao, Q. X. ^{[1
]}

Wang, Y. L. ^{[1
]}

Zhu, B. Y. ^{[2
,3
]}

Liu, B. T. ^{[1
]}

机构：

[1] Hebei Univ, Coll Phys Sci & Technol, Baoding 071002, Peoples R China

[2] Chinese Acad Sci, Inst Phys, Natl Lab Superconduct, Beijing 100080, Peoples R China

[3] Chinese Acad Sci, Ctr Condensed Matter Phys, Beijing 100080, Peoples R China

来源：

SURFACE REVIEW AND LETTERS | 2009年 / 16卷 / 06期

关键词：

Density functional theory; diffusion; hydrogen; Ti(0001); ADSORPTION; TI; 1ST-PRINCIPLES; RELAXATION;

D O I：

10.1142/S0218625X09013463

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Diffusion of H atom in the Ti(0001) outer-layer and inter-layer surface is studied using density functional theory based on generalized gradient approximation (GGA). The energy barriers for the hydrogen atom diffusion in different interstitial sites at the same layers or between adjacent layers are calculated. It is found that the energy barriers of H atom diffusion in the adjacent interstitial layers are bigger than that in the same interstitial layers. For the diffusion of H atom between adjacent interstitial layers, the diffusion between tetrahedral sites is easier than that between octahedral sites. While for diffusion of H atom between the same interstitial layers, the diffusion between tetrahedral sites is easier than that between tetrahedral and octahedral sites. Moreover, it is found that the most possible inside diffusion from hcp site of a hydrogen atom in the Ti( 0001) outer-layer goes through tetrahedral sites.

引用

页码：905 / 908

页数：4

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