Record number :
1000106
Title of article :
Methylchloride adsorbed on Si(0 0 1): an ab initio study
Author/Authors :
M. Preuss*، نويسنده , , W.G. Schmidt، نويسنده , , K. Seino، نويسنده , , F. Bechstedt، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2004
Pages :
7
From page :
155
To page :
161
Abstract :
We present ab initio calculations of the adsorption of methylchloride (CH3Cl) on Si(0 0 1). Among multiple plausible adsorption geometries, we find five thermodynamically favorable configurations. These lead to strong geometrical changes in the Si surface structure as well as to significant charge transfer processes. The stability of the adsorption structures is discussed in terms of electrostatics. The results are compared to recent experimental and theoretical findings. # 2004 Elsevier B.V. All rights reserved
Keywords :
Silicon surface , alkyl halides , adsorption , DFT
Journal title :
Applied Surface Science
Journal title :
Applied Surface Science
Serial Year :
2004
Link To Document :
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