Dissociation of O2 at Al(111):: The role of spin selection rules -: art. no. 036104

被引：247

作者：

Behler, J

Delley, B

Lorenz, S

Reuter, K

Scheffler, M

机构：

[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

[2] Paul Scherrer Inst, CH-5232 Villigen, Switzerland

来源：

PHYSICAL REVIEW LETTERS | 2005年 / 94卷 / 03期

关键词：

D O I：

10.1103/PhysRevLett.94.036104

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A most basic and puzzling enigma in surface science is the description of the dissociative adsorption of O-2 at the (111) surface of Al. Already for the sticking curve alone, the disagreement between experiment and results of state-of-the-art first-principles calculations can hardly be more dramatic. In this Letter we show that this is caused by hitherto unaccounted spin selection rules, which give rise to a highly nonadiabatic behavior in the O-2/Al(111) interaction. We also discuss problems caused by the insufficient accuracy of present-day exchange-correlation functionals.

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页数：4

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