STRUCTURAL AND DYNAMIC PROPERTIES OF SURFACES FROM ABINITIO MOLECULAR-DYNAMICS

被引：4
作者：
BERTONI, CM
SHKREBTII, AI
DIFELICE, R
FINOCCHI, F
机构：
[1] KIEV SEMICOND INST,KIEV 252028,UKRAINE
[2] UNIV PARIS 11,CTR EUROPEEN CALCUL ATOM & MOLEC,F-91405 ORSAY,FRANCE
来源：
PROGRESS IN SURFACE SCIENCE | 1993年 / 42卷 / 1-4期
关键词：
D O I：
10.1016/0079-6816(93)90078-A
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：
The recent application to the semiconductor surfaces of the powerful ab-initio molecular dynamics (Car-Parrinello) method [R. Car, M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985)] will be reviewed. The essential features of the method will be addressed first, then we will review a number of recent sudies on the properties of the clean and adsorbate covered surfaces of Si, Ge and GaAs, obtained through Car-Parrinello simulations. Finally an original application of the ab-initio molecular dynamics for the clean and hydrogenated GaAs(110) surfaces is presented.
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页码：319 / 330
页数：12
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