An ab initio study of titanium tetra-iso-propoxide (TTIP) adsorption mechanism on a Si(100) surface

被引：6
作者：
Palma, A
Alavi, A
机构：
[1] ISMN, CNR, I-00016 Monterotondo, RM, Italy
[2] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2005年 / 33卷 / 1-3期
关键词：
D O I：
10.1016/j.commatsci.2004.12.051
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
DFT based methods using plane wave expansions and pseudopotentials are used to unravel the adsorption mechanism of TTIP on Si(100) surface during the early stage of its deposition at low temperatures. Ab initio Car-Parrinello (CP) dynamics have been performed at 600 K for about 10 ps. Our preliminary results show that the TTIP is bound to the surface through one of its terminal methyl group. This process is accompanied by an H atom transfer from the same methyl group to the surface. (c) 2004 Elsevier B.V. All rights reserved.
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页码：244 / 249
页数：6
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