First-principles study of the adsorption of atomic H on Ni(111), (100) and (110)

被引：310
|
作者：
Kresse, G
Hafner, J
机构：
[1] Univ Vienna, Inst Mat Phys, A-1090 Vienna, Austria
[2] Univ Vienna, Ctr Computat Mat Sci, A-1090 Vienna, Austria
来源：
SURFACE SCIENCE | 2000年 / 459卷 / 03期
关键词：
chemisorption; density functional calculations; hydrogen atom; low index single crystal surfaces; nickel; surface relaxation and reconstruction;
D O I：
10.1016/S0039-6028(00)00457-X
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 adsorption of atomic H on Ni (111), (100) and (110) surfaces is studied using spin-polarized gradient-corrected density-functional theory. Full H-coverage and 1/4 H-coverage are considered. Trends in the adsorption energy, repulsion between adsorbed hydrogen atoms, and diffusion barriers are discussed in detail. In addition, calculations are presented for the experimentally observed Ni(lll) (2 x 2)-2H superstructure and for the Ni(110) (1 x 2)-3H pairing-row reconstruction. The results are compared with experiments, showing a good agreement with the structural models derived from experimental data. We use a simulated annealing approach to show the global stability of the pairing-row reconstruction. (C) 2000 Elsevier Science B.V. All rights reserved.
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页码：287 / 302
页数：16
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