Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110)

被引：6

作者：

El Akramine, O

Lester, WA ^{[1
]}

Krokidis, X

Taft, CA

Guimaraes, TC

Pavao, AC

Zhu, R

机构：

[1] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA

[2] Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA

[3] Accelrys, Mat Sci, F-91898 Orsay, France

[4] Ctr Brasileiro Pesquisas Fis, BR-22290180 Rio De Janeiro, Brazil

[5] Univ Fed Pernambuco, Dept Quim Fundamental, BR-50740540 Recife, PE, Brazil

[6] Chinese Acad Sci, LNM, Inst Mech, Beijing 100864, Peoples R China

来源：

MOLECULAR PHYSICS | 2003年 / 101卷 / 1-2期

关键词：

D O I：

10.1080/00268970210162844

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 CO on a Cr( 110) surface is investigated using the quantum Monte Carlo method in the diffusion Monte Carlo (DMC) variant and a model Cr2CO cluster. The present results are consistent with the earlier ab initio HF study with this model that showed the tilted/ near-parallel orientation as energetically favoured over the perpendicular arrangement. The DMC energy difference between the two orientations is larger (1.9 eV) than that computed in the previous study. The distribution and reorganization of electrons during CO adsorption on the model surface are analysed using the topological electron localization function method that yields electron populations, charge transfer and clear insight on the chemical bonding that occurs with CO adsorption and dissociation on the model surface.

引用

页码：277 / 285

页数：9

共 51 条

[11] DISSOCIATIVE CHEMISORPTION - DYNAMICS AND MECHANISMS [J].