EQUILIBRIUM GEOMETRIES FOR CHN AND C-CH3 HYDROCARBON FRAGMENTS CHEMISORBED ON PT(111)

被引：6

作者：

FENG, KA

LIN, ZD

机构：

[1] State Key Laboratory of Surface Physics, Institute of Physics, Chinese Academy of Sciences, Beijing, 100080

来源：

APPLIED SURFACE SCIENCE | 1993年 / 72卷 / 02期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0169-4332(93)90004-U

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：

Systematic equilibrium geometries of CH(n) (n = 1,2,3) and C-CH3 species on platinum (111) surface have been studied by discrete variational Xalpha (DV-Xalpha). In terms of cluster models, the adsorption energies of various CH(n) and C-CH3 hydrocarbon fragments chemisorbed on different sites of Pt(111) are calculated and their equilibrium geometries determined. On the Pt(111) surface, CH3 occupies a one-fold top site, CH2 is adsorbed on a bridge site, and CH and C-CH3 are found to be perpendicular to the surface in a three-fold hollow site, where the stable monolayer of C-CH 3 connected with the atoms of the Pt(111) surface is in agreement with the initial diamond film observations.

引用

页码：139 / 142

页数：4

共 16 条

[1] DERIVATION OF EXTENDED HUCKEL METHOD WITH CORRECTIONS - ONE ELECTRON MOLECULAR-ORBITAL THEORY FOR ENERGY-LEVEL AND STRUCTURE DETERMINATIONS [J].