Quantum steering effects in the dissociative adsorption of H-2 on Rh(100)

被引：64

作者：

Eichler, A ^{[1
]}

Kresse, G ^{[1
]}

Hafner, J ^{[1
]}

机构：

[1] VIENNA TECH UNIV, CTR COMPUTAT MAT SCI, A-1040 VIENNA, AUSTRIA

来源：

PHYSICAL REVIEW LETTERS | 1996年 / 77卷 / 06期

关键词：

D O I：

10.1103/PhysRevLett.77.1119

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We show on the basis of ab initio local-density-functional calculations (with generalized gradient corrections) that the dissociative adsorption of a H-2 molecule on a Rh(100) surface is dominated by quantum-mechanical steering effects arising from the formation and modification of covalent metal-H bonds: As the molecule is lowered towards the surface, bond formation occurs first with the s, p(z), and d(3z2-r2) orbitals extending farthest from the surface. This attracts the molecule to the on-top position. Interaction with the t(2g) orbitals orients the axis of the molecule towards the bridge sites and drives the dissociation in a bridge-top-bridge configuration. Finally, bonding with the d(x2-y2) orbitals attracts the dissociated atoms to the fourfold hollows.

引用

页码：1119 / 1122

页数：4

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