FIRST-PRINCIPLES MOLECULAR-DYNAMICS STUDY OF ACETYLENE ADSORPTION ON THE SI(001) SURFACE

被引：83
|
作者：
IMAMURA, Y
MORIKAWA, Y
YAMASAKI, T
NAKATSUJI, H
机构：
[1] KYOTO UNIV, FAC ENGN, DEPT SYNTHET CHEM & BIOL CHEM, KYOTO 60601, JAPAN
[2] JOINT RES CTR ATOM TECHNOL, TSUKUBA, IBARAKI 305, JAPAN
[3] ANGSTROM TECHNOL PARTNERSHIP, TSUKUBA, IBARAKI 305, JAPAN
[4] INST FUNDAMENTAL CHEM, SAKYO KU, KYOTO 606, JAPAN
来源：
SURFACE SCIENCE | 1995年 / 341卷 / 03期
基金：
日本学术振兴会;
关键词：
ALKYNES; CHEMISORPTION; DENSITY FUNCTIONAL CALCULATIONS; SILICON; VIBRATIONS OF ADSORBED MOLECULES;
D O I：
10.1016/0039-6028(95)00792-X
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 present a first-principles molecular dynamics study of acetylene adsorption on the Si(001) surface. Acetylene molecules are di-sigma bonded to the first layer Si dimers with the adsorption energy of 64.8 kcal/mol. It is elucidated that the CC bond is essentially double bond and the Si dimer bonds are not cleaved. The normal mode analyses well reproduce the experimental results, giving a strong support to our results.
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页码：L1091 / L1095
页数：5
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