Electronic properties of H on vicinal Pt surfaces: First-principles study

被引：12

作者：

Vehvilainen, T. ^{[1
]}

Salo, P. ^{[1
]}

Ala-Nissila, T. ^{[1
]}

Ying, S. C. ^{[2
]}

机构：

[1] Aalto Univ, Dept Appl Phys, FI-02015 Espoo, Finland

[2] Brown Univ, Dept Phys, Providence, RI 02912 USA

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 03期

基金：

芬兰科学院;

关键词：

TOTAL-ENERGY CALCULATIONS; QUANTUM DIFFUSION; DISSOCIATIVE ADSORPTION; HYDROGEN DISSOCIATION; ATOMIC-HYDROGEN; PT(111); DYNAMICS; H-2; PSEUDOPOTENTIALS; CHEMISORPTION;

D O I：

10.1103/PhysRevB.80.035403

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this work, we use the first-principles density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt (111) and vicinal Pt (211) and Pt (331) surfaces. Full three-dimensional potential-energy surfaces (3D PES's) as well as local electronic density of states on various adsorption sites are obtained. The results show that the steps modify the PES considerably. The effect is nonlocal and extends into the region of the (111) terraces. We also find that different type of steps have different kind of influence on the PES when compared to the one of the ideal Pt (111) surface. The full 3D PES's calculated in this work provide a starting point for the theoretical study of vibrational and diffusive dynamics of H adatoms adsorbed on these vicinal surfaces.

引用

页数：7

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