A DFT study of carbon monoxide adsorption on a Si4 nano-cluster

被引：5

作者：

Nahali, Masoud ^{[1
]}

Gobal, Fereydoon ^{[1
]}

机构：

[1] Sharif Univ Technol, Dept Chem, Tehran 113659516, Iran

来源：

MOLECULAR PHYSICS | 2009年 / 107卷 / 17期

关键词：

silicon cluster; DFT; adsorption energy; PBEPBE; MPW1B95; 1.54; MU-M; SILICON CLUSTERS; THERMOCHEMISTRY; ENERGIES; CO;

D O I：

10.1080/00268970903078583

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：

Using the gradient-corrected hybrid density functional method of Predew, Burke, and Ernzerhof (PBEPBE) and the new hybrid meta-density functional method of Truhlar (MPW1B95), the geometry, adsorption energy, vibrational frequency, and charge distribution of carbon monoxide adsorption on a Si4 nano-cluster has been studied. Taking into account spin multicipility in the calculations, a new stable structure of CO absorbed on the Si4 cluster has been found, in addition to the previously reported structures. Exhaustive vibrational frequency analysis of optimized structures shows that some of the formerly reported structures have imaginary vibrational frequencies and are not proper stable structures. Thus, they do not represent real local energy minima. Also, CO vibrational frequency analysis shows that a significant change of vibrational frequency in the stable structures occurs.

引用

页码：1805 / 1810

页数：6

共 24 条

[1] DESCRIPTION OF DIATOMIC-MOLECULES USING ONE ELECTRON CONFIGURATION ENERGIES WITH 2-BODY INTERACTIONS [J].