Ab initio investigation of the adsorption of organic molecules at Si(111) and Si(100) surfaces

被引:10
作者
Di Felice, R
Pignedoli, CA
Bertoni, CM
Catellani, A
Silvestrelli, PL
Sbraccia, C
Ancilotto, F
Palummo, M
Pulci, O
机构
[1] Univ Modena & Reggio E, Ctr Nanostruct & Biosyst Surfaces S3, INFM, Dipartimento Fis, I-41100 Modena, Italy
[2] CNR, IMEM, I-43010 Parma, Italy
[3] Univ Padua, INFM, I-35131 Padua, Italy
[4] Univ Padua, Dipartimento Fis G Galilei, I-35131 Padua, Italy
[5] Univ Roma Tor Vergata, INFM, I-00133 Rome, Italy
[6] Univ Roma Tor Vergata, Dipartimento Fis, I-00133 Rome, Italy
关键词
density functional calculations; adsorption kinetics; growth; silicon carbide; alkynes;
D O I
10.1016/S0039-6028(03)00226-7
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
I To investigate the early stages of SiC growth on silicon, we performed an ab initio study of the adsorption of C2H2 and other small organic molecules on different Si surfaces. Our calculations, based both on geometry optimization and on finite-temperature molecular dynamics simulations, show that for all the molecules that we have considered the preferred adsorption sites at low temperature are confined at the surface, with no sub-surface penetration. Adsorption occurs through the formation of Si-C bonds, accompanied by a distortion of the adsorbed molecule to adapt the Si-C distance to the SiC bulk bond length. We discuss similarities and differences upon changing the organic molecule and the crystal face. To complete the study with the computation of directly measurable quantities, we analyze the optical reflectance anisotropy of one simulated structure. (C) 2003 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:982 / 987
页数:6
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