STRUCTURAL, ELECTRONIC, AND VIBRATIONAL PROPERTIES OF SI(111)-2X1 FROM ABINITIO MOLECULAR-DYNAMICS

被引：137

作者：

ANCILOTTO, F ^{[1
]}

ANDREONI, W ^{[1
]}

SELLONI, A ^{[1
]}

CAR, R ^{[1
]}

PARRINELLO, M ^{[1
]}

机构：

[1] SCUOLA INT SUPER STUDI AVANZATI,I-34014 TRIESTE,ITALY

来源：

PHYSICAL REVIEW LETTERS | 1990年 / 65卷 / 25期

关键词：

D O I：

10.1103/PhysRevLett.65.3148

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present the results of an ab initio molecular-dynamics study of the Si(111) surface at low temperatures. Our findings for the equilibrium structure confirm the Pandey (2×1) chain model and are in very good agreement with both low-energy electron diffraction and medium-energy ion-scattering data, showing in particular a large buckling of the surface chains. We describe the dynamical path followed during the reconstruction from the ideal bulk-terminated surface, which is found to be unstable. The phonon spectrum, which is calculated ab initio for the first time, shows well-defined surface modes at frequencies close to the measured values. © 1990 The American Physical Society.

引用

页码：3148 / 3151

页数：4

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