Energetics of the α-SiC(0001)-(3x3) surface reconstruction

被引：17
|
作者：
Badziag, P [1 ]
机构：
[1] Univ Malardalen, Dept Math & Phys, S-72123 Vasteras, Sweden
来源：
SURFACE SCIENCE | 1998年 / 402卷 / 1-3期
关键词：
semi-empirical models and model calculations; silicon carbide; surface relaxation and reconstruction;
D O I：
10.1016/S0039-6028(97)01100-X
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 paper presents an analysis of the energetics of a few possible candidates for the structural model of the (3 x 3) reconstruction of the alpha-SiC(0001) surface. The analysis is based on quantum chemical calculations of the MNDO type (AMI parametrization). The results indicate that of the models tested, the newly proposed model of Starke et al. [Phys. Rev. Lett. 80 (1998) 758] is the only energetically feasible model for the reconstruction. Moreover, Si atoms in this and other structures of lower Si coverage appear to be bonded to the stoichiometric surface more strongly than single Si adatoms in the (root 3 x root 3) pattern. The last result confirms the experimental finding of Tsukamoto et al. [T. Tsukamoto, M. Hirai, M. Kusaka, M. Iwami, T. Ozawa, T. Nagamura, T. Nakata, Surf. Sci. 371 (1997) 316] that Si adatoms are not likely candidates for the structural elements building the (root 3 x root 3) reconstruction. (C) 1998 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：822 / 826
页数：5
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