ADSORPTION OF MOLECULAR OXYGEN ONTO Si1-xGex/Si(001) SURFACE

被引：0
|
作者：
Greenchuck, A. A. [1 ]
Afanasieva, T. V. [1 ]
Koval, I. P. [1 ]
Nakhodkin, M. G. [1 ]
机构：
[1] Taras Shevchenko Natl Univ Kyiv, Fac Phys, 64,Volodymyrska Str, UA-01601 Kiev, Ukraine
来源：
UKRAINIAN JOURNAL OF PHYSICS | 2012年 / 57卷 / 03期
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D O I：
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中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
On the basis of ab initio calculations, the adsorption of O-2 molecules onto a Si1-xGex/Si(001) surface has been considered at a qualitative level, and stable adsorption configurations of molecular oxygen have been determined. The O-2 molecule was found to be chemisorbed without dissociation onto the Si1-xGex/Si(001) surface. In the case where the Si1-xGex/Si(001) surface is presented by pure Si-Si or mixed Si-Ge addimers, the adsorption of O-2 molecules was found to be barrierless. In the case where the surface is presented by pure Ge-Ge addimers, the chemisorption barrier was found to be lower than 0.1 eV. The adsorption of O-2 molecule on the Si1-xGex/Si(001) surface is accompanied by a change of the spin state of the system from the triplet to the singlet one and by a reduction of the surface chemical reactivity.
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页码：355 / 360
页数：6
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