Uracil adsorbed on Si(001): Structure and energetics

被引：24
|
作者：
Seino, K [1 ]
Schmidt, WG [1 ]
Preuss, M [1 ]
Bechstedt, F [1 ]
机构：
[1] Univ Jena, Inst Festkorpertheorie & Theoret Opt, D-07743 Jena, Germany
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2003年 / 107卷 / 21期
关键词：
D O I：
10.1021/jp0342531
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：
The adsorption of uracil on the Si(001) surface has been investigated by density-functional theory calculations using a plane-wave basis in conjunction with ultrasoft pseudopotentials. A large number of possible interface structures are studied. Electrostatic effects and the keto-enol tautomerism play an important role for the surface reaction. There exists a pronounced tendency for molecular fragmentation, leading to the dissociation of hydrogen from the molecules and possibly to oxygen insertion into Si dimers.
引用
收藏
页码：5031 / 5035
页数：5
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