6-DIMENSIONAL QUANTUM DYNAMICS OF ADSORPTION AND DESORPTION OF H-2 AT PD(100) - STEERING AND STERIC EFFECTS

被引：357

作者：

GROSS, A

WILKE, S

SCHEFFLER, M

机构：

[1] Fritz-Haber-Institut der Max-Planck-Gesellschaft, D-14195 Berlin-Dahlem

来源：

PHYSICAL REVIEW LETTERS | 1995年 / 75卷 / 14期

关键词：

D O I：

10.1103/PhysRevLett.75.2718

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We report the first six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption. Using a potential energy surface obtained by density functional theory calculations, we show that the increase of the sticking probability with decreasing kinetic energy at low kinetic energies in the system H-2/Pd(100), which is usually attributed to the existence of a molecular adsorption state, is due to dynamical steering. In addition, we examine the influence of rotational motion and orientation of the hydrogen molecule on adsorption and desorption.

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页码：2718 / 2721

页数：4

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