Ab initio calculations of cyclopentene adsorbed on the diamond (001) surface -: art. no. 245407

被引：6

作者：

Cho, JH ^{[1
]}

Kleinman, L ^{[1
]}

机构：

[1] Univ Texas, Dept Phys, Austin, TX 78712 USA

来源：

PHYSICAL REVIEW B | 2002年 / 65卷 / 24期

关键词：

D O I：

10.1103/PhysRevB.65.245407

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We study cyclopentene adsorbed on the diamond (001) surface by first-principles density-functional calculations within the generalized-gradient approximation. Unlike Si(001), which attains full cyclopentene coverage with a (2x1) surface unit cell, we find that diamond can attain only half coverage with a c(4x2) unit cell yielding 0.86-eV (per adsorbed cyclopentene) more adsorption energy than a p(2x2) unit cell.

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页码：1 / 5

页数：5

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