Ab initio study of chemisorption reactions for carboxylic acids on hydrogenated silicon surfaces

被引：21

作者：

Cucinotta, CS

Ruini, A

Caldas, MJ

Molinari, E

机构：

[1] Univ Modena, INFM, Natl Ctr NanoStruct & BioSystems Surfaces S3, I-41100 Modena, Italy

[2] Univ Modena, Dept Fis, I-41100 Modena, Italy

[3] Univ Sao Paulo, Inst Fis, BR-05508900 Sao Paulo, Brazil

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2004年 / 108卷 / 45期

关键词：

D O I：

10.1021/jp0460902

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：

We study chemisorbed configurations of C3H6O2 on the extended H:Si(100) surface, through first-principles density-functional calculations in a supercell approach. We demonstrate that oxygen-bonded organic monolayers on this silicon substrate is thermodynamically very stable, and comparing several Si-O-C and Si-C linked configurations, we find that the doubly-O-bonded configuration is favored and should lead to ordered SAMs. We find, moreover, that the Si-O-C bridge in this case does not block charge transfer from surface to molecule.

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收藏

页码：17278 / 17280

页数：3

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