Initial sticking of O2 modeled by nonadiabatic charge transfer

被引：29

作者：

Hellman, A ^{[1
]}

Razaznejad, B

Yourdshahyan, Y

Ternow, H

Zoric, I

Lundqvist, BI

机构：

[1] Chalmers, Dept Appl Phys, SE-41296 Gothenburg, Sweden

[2] Univ Gothenburg, SE-41296 Gothenburg, Sweden

[3] Univ Penn, Dept Chem, Philadelphia, PA 19104 USA

[4] Univ Penn, Res Struct Matter Lab, Philadelphia, PA 19104 USA

来源：

SURFACE SCIENCE | 2003年 / 532卷

关键词：

atom-solid interactions; density functional calculations; molecular dynamics; adsorption kinetics; oxidation; sticking; surface electronic phenomena (work function; surface potential; surface states; etc.);

D O I：

10.1016/S0039-6028(03)00111-0

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 behavior of the initial sticking of the oxygen molecule on the AI(111) surface and its enhancement due to vibrational excitation of the molecule are explained within a simple diabatic model. Key parameters of the model are the workfunction for the surface and the vertical affinity of the molecule. The motion of the molecule is treated classically, in one dimension, along the diabatic potential-energy curves of O-2/Al(111) (obtained by matching the van der Waals potential from a recent van der Waals density functional, to the repulsive part, based on Thomas-Fermi and density-functional theory) and O-2(-)/Al(111)(+) (image potential, saturated Jennings form in the vicinity of the surface). The characteristic S-shaped energy dependence of the sticking probability and its vibrational enhancement are accounted for. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：126 / 131

页数：6

共 30 条

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