Underlayer chemisorption of C on Al(111)

被引：3

作者：

Mola, EE ^{[1
]}

Ranea, VA ^{[1
]}

Vicente, JL ^{[1
]}

机构：

[1] Natl Univ La Plata, Fac Ciencias Exactas, Inst Invest Fisicoquim Teor & Aplicadas, RA-1900 La Plata, Argentina

来源：

SURFACE SCIENCE | 1998年 / 418卷 / 02期

关键词：

semiempirical models and model calculations; chemisorption; carbon; aluminum;

D O I：

10.1016/S0039-6028(98)00632-3

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 chemisorption of C atoms on different clusters representing an Al(111) surface was studied by means of the semiempirical MNDO method. Carbon chemisorption was studied with and without lattice relaxation. The introduction of the C adatom into the clusters was considered and the most favorable chemisorption site was evaluated. The hcp in-surface site was identified as the most stable adsorption site either with or without lattice relaxation. Charge density probabilities with and without C chemisorption were also evaluated and both results are in agreement with recent scanning tunneling microscopy (STM) experiments. This fact allowed us to use the MNDO method to evaluate the interaction energy of two chemisorbed C atoms in order to understand the observed formation of an ordered carbon underlayer. The low mobility of single isolated C adatoms revealed in STM experiments is also discussed. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：367 / 375

页数：9

共 26 条

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