Theory of adsorption and desorption of H2 molecules on the Si(111)-(7x7) surface

被引：31

作者：

Cho, K

Kaxiras, E

Joannopoulos, JD

机构：

[1] MIT, Dept Phys, Cambridge, MA 02139 USA

[2] Univ Calif Santa Barbara, Inst Theoret Phys, Santa Barbara, CA 93106 USA

来源：

PHYSICAL REVIEW LETTERS | 1997年 / 79卷 / 25期

关键词：

D O I：

10.1103/PhysRevLett.79.5078

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The physics of adsorption and desorption of H-2 molecules on the Si(111)-(7 x 7) surface is investigated through first-principles density functional theory calculations. The calculated adsorption and desorption energy barriers are 0.8 and 2.3 eV, respectively. The process of adatom backbond breaking is identified as the fundamental microscopic mechanism determining the adsorption energy barrier and the kinetic energy of the desorbed H-2 molecule. These results shed light on controversial experimental findings for this classic surface-molecule system.

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页码：5078 / 5081

页数：4

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