1ST PRINCIPLES CALCULATIONS OF THE CLEAVED AND ANNEALED GE(111) SURFACES

被引：6
作者：
TAKEUCHI, N
SELLONI, A
TOSATTI, E
机构：
[1] PHB ECUBLENS,IRRMA,CH-1015 LAUSANNE,SWITZERLAND
[2] UNIV GENEVA,DEPT PHYS CHEM,CH-1211 GENEVA,SWITZERLAND
[3] INT CTR THEORET PHYS,I-34014 TRIESTE,ITALY
来源：
SURFACE SCIENCE | 1993年 / 287卷
关键词：
D O I：
10.1016/0039-6028(93)90791-H
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：
We use ab initio molecular dynamics to study the structural and electronic properties of cleaved and annealed Ge(111) surfaces. New features emerge for both structures. For the (2 x 1) it is found that even though the stable state has a pi-bonded chain structure, there are two isomers with the tilt angle of the chain in opposite directions. For the c(2 x 8) we find an asymmetry in the surface unit cell, in agreement with LEED experiments that show weak quarter-order spots. This inequivalence also produces a splitting of the rest atom and adatom dangling bond, which explains recent STM experiments.
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页码：303 / 307
页数：5
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