COMPOSITION OF THE RECONSTRUCTED ALPHA-SIC(0001BAR) SURFACE

被引：20
作者：
BADZIAG, P
机构：
[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & CHEM SCI,BERKELEY,CA 94720
[2] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
来源：
SURFACE SCIENCE | 1990年 / 236卷 / 1-2期
关键词：
D O I：
10.1016/0039-6028(90)90760-6
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：
Self-consistent total energy quantum chemical (AM1) calculations were performed on clusters modelling unreconstructed as well as ( 3× 3)R30° reconstructed α-SiC(0001̄) surfaces. In order to preserve the partially ionic nature of the bonds terminating the clusters in bulk-like positions, the investigated clusters were saturated by two different types of hydrogen-like pseudoatoms. The approach was first tested on the clusters modelling the bulk and then it was applied to model the surface. Calculated surface energies clearly favour the Si adatom terminated (( 3× 3)R30° reconstructed surface with the Si atoms directly under adatoms (second layer in the unreconstructed surface) substituted by carbon. The mechanism which favours this particular composition is also discussed. © 1990.
引用
收藏
页码：48 / 52
页数：5
相关论文
共 21 条
123