Hydrogen atom quantum migration on platinum

被引：12

作者：

Roman, Tanglaw ^{[1
]}

Nakanishi, Hiroshi ^{[1
]}

Dino, Wilson Agerico ^{[1
,2
,3
,4
]}

Kasai, Hideaki ^{[1
]}

机构：

[1] Osaka Univ, Grad Sch Engn, Div Precis Sci & Technol & Appl Phys, 2-1 Yamadaoka, Suita, Osaka 5650871, Japan

[2] Osaka Univ, Grad Sch Sci, Toyonaka, Osaka 5600043, Japan

[3] Osaka Univ, Ctr Promot Res Nanosci & Nanotechnol, Toyonaka, Osaka 5600043, Japan

[4] De La Salle Univ, Coll Sci, Manila 1004, Philippines

来源：

E-JOURNAL OF SURFACE SCIENCE AND NANOTECHNOLOGY | 2006年 / 4卷

基金：

日本学术振兴会;

关键词：

platinum; ab initio quantum chemical methods and calculations; adsorption kinetics; diffusion and migration;

D O I：

10.1380/ejssnt.2006.619

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We have reexamined hydrogen-platinum systems, giving emphasis on the atomic migration on the metal surface. The ideal (111) surface was firstly revisited, with the model potential energy surface for the motion of hydrogen created from calculations using a slab of platinum atoms fixed at the bulk separation obtained from experimental measurements. Calculated hydrogen hopping states in an adiabatic approximation are presented, with the lowest of these found at only 30 meV above the ground state. Effects of the presence of vacancies on the atomic migration are discussed from a potential energy surface constructed using a similar model.

引用

页码：619 / 623

页数：5

共 18 条

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