THEORY OF VACANCY-STABILIZED (SQUARE-ROOT-3 X SQUARE-ROOT-3) DISPLACIVE RECONSTRUCTION OF THE CLEAN SI(111) SURFACE

被引：16

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 / 18期

关键词：

D O I：

10.1103/PhysRevB.43.14726

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We show that a (square-root 3 x square-root 3) buckling distortion with one raised and two lowered surface atoms per unit cell lowers by as much as 0.18 eV/(surface atom) the energy of the clean, unreconstructed Si(111) surface. On the defect-free surface this state is not a true energy minimum, and is unstable against conversion into the lower energy (2 x 1) pi-bonded chain reconstruction. A low concentration of added surface vacancies, however, is found to yield a buckled (square-root 3 x square-root 3) state which is a stable local minimum. Predictions are made for possible scanning-tunneling-microscopy observation of this displacive reconstruction.

引用

页码：14726 / 14729

页数：4

共 14 条

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