Chemisorption of a single oxygen molecule on the Si(100) surface: Initial oxidation mechanisms

被引：96

作者：

Kato, K

Uda, T

机构：

[1] Toshiba Corp, Ctr Corp Res & Dev, Adv Mat & Devices Lab, Saiwai Ku, Kawasaki, Kanagawa 2108582, Japan

[2] Angstrom Techno Partnership, Joint Res Ctr Atom Technol, Tsukuba, Ibaraki 3050046, Japan

来源：

PHYSICAL REVIEW B | 2000年 / 62卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.62.15978

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Chemisorption of an O-2 molecule from the topmost layer to deeper subsurface layers on the Si(100) surface is studied by employing the spin-polarized generalized-gradient approximation. The calculated results reveal that an O-2 molecule is weakly adsorbed on a clean Si(100)-surface with an initial spin-tripler state, but is adiabatically chemisorbed with a spin-state conversion, when an O-2 molecule arrives at the surface with a low incident energy. Barrierless back-bond oxidation has been found to occur through dissociative chemisorption with a spin-orbit interaction followed by O-atom migration to back-bond centers. According to the depth from the surface, energy barriers are found to be increasingly necessary for chemisorption of an O-2 molecule in subsurface layers.

引用

页码：15978 / 15988

页数：11

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