SYMMETRY-BREAKING RELAXATION OF VACANCIES ON SI(111)2X1

被引：8

作者：

ANCILOTTO, F ^{[1
]}

SELLONI, A ^{[1
]}

TOSATTI, E ^{[1
]}

机构：

[1] UNIV PADUA,DIPARTMENTO FIS,I-35100 PADUA,ITALY

来源：

PHYSICAL REVIEW B | 1991年 / 43卷 / 06期

关键词：

D O I：

10.1103/PhysRevB.43.5180

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have investigated the properties of an isolated neutral vacancy on the Si(111) 2 x 1 surface using the density-functional-molecular-dynamics method. The lattice distortions around the vacancy, its formation energy and activation barrier for migration along the pi-bonded chains, as well as the nature and the energy position of the vacancy-induced surface states are studied. We find that the relaxations near the vacancy break the mirror-plane symmetry of the surface, with a charge-transfer disproportionation of two previously equivalent surface atoms, plus formation of a weak bond. It is suggested that these features could possibly be detected using scanning tunneling microscopy.

引用

页码：5180 / 5183

页数：4

共 21 条

[1] STRUCTURAL, ELECTRONIC, AND VIBRATIONAL PROPERTIES OF SI(111)-2X1 FROM ABINITIO MOLECULAR-DYNAMICS [J].