First-principles study of the adsorption and reaction of cyclopentene on Ge(001)

被引：15
|
作者：
Cho, JH [1 ]
Kleinman, L [1 ]
机构：
[1] Univ Texas, Dept Phys, Austin, TX 78712 USA
来源：
PHYSICAL REVIEW B | 2003年 / 67卷 / 11期
关键词：
D O I：
10.1103/PhysRevB.67.115314
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The adsorption and reaction of cyclopentene on the Ge(001) surface is investigated by first-principles density-functional calculations within the generalized gradient approximation. Surprisingly, a recent cluster calculation for adsorbed cyclopentene on Ge(001) obtained an adsorption energy of 2.10 eV, which is larger than the same cluster result (1.65 eV) on Si(001). However, our calculated adsorption energy for 0.5(1)-monolayer cyclopentene on Ge(001) is 0.79(0.51) eV, comparable with an observed activation energy of 0.7 eV for desorption. In addition we find that the energy barriers for the adsorption of cyclopentene on Ge(001) and Si(001) not only depend on cyclopentene coverage but also quantitatively differ from each other. Based on the calculated energy profile for the reaction we discuss the experimental observations of the difference between cyclopentene sticking on the Ge(001) and Si(001) surfaces.
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页数：4
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