Theoretical study of the adsorption of acetylene on the Si(001) surface

被引：104

作者：

Sorescu, DC

Jordan, KD ^{[1
]}

机构：

[1] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA

[2] Univ Pittsburgh, Ctr Mol & Mat Simulat, Pittsburgh, PA 15260 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2000年 / 104卷 / 34期

关键词：

D O I：

10.1021/jp001353n

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：

Recent STM measurements and electronic structure calculations have revealed that the Si(001)/acetylene surface is far more complex than previously assumed, with there being at least three different binding arrangements of an acetylene molecule on the surface. In the present study density functional theory with slab models and periodic boundary conditions are used to study the adsorption of acetylene on the Si(001) surface. Nine different local potential energy minima, including three not previously described, are characterized. The relative stability of the two lowest energy structures is found to reverse with increasing surface coverage. The minimum energy pathways between selected pairs of local minima are calculated.

引用

页码：8259 / 8267

页数：9

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