Theoretical study of nitrogen adsorption on Zr(0001) surface

被引：15
作者：
Yamamoto, M
Kurahashi, M
Chan, CT
Ho, KM
Naito, S
机构：
[1] HONG KONG UNIV SCI & TECHNOL,DEPT PHYS,CLEARWATER BAY,HONG KONG
[2] IOWA STATE UNIV,AMES LAB,US DOE,AMES,IA 50011
[3] IOWA STATE UNIV,DEPT PHYS & ASTRON,AMES,IA 50011
来源：
SURFACE SCIENCE | 1997年 / 387卷 / 1-3期
关键词：
chemisorption; density functional calculations; low index single crystal surfaces; nitrides; nitrogen; surface relaxation; work functions; zirconium;
D O I：
10.1016/S0039-6028(97)00365-8
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：
The chemisorption of nitrogen on the zirconium (0001) surface has been investigated by first-principles total-energy and force calculations. Our results show that nitrogen adsorption at subsurface octahedral sites is energetically more favorable than at surface sites. The calculated binding energy, surface relaxation, work function and electronic structure are in good agreement with available experimental results. (C) 1997 Elsevier Science B.V.
引用
收藏
页码：300 / 311
页数：12
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