Density-functional study of CO adsorbed on RhN (N=2-19) clusters

被引：4

作者：

Tian Fu-Yang ^{[1
]}

Shen Jiang ^{[1
]}

机构：

[1] Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China

来源：

CHINESE PHYSICS B | 2011年 / 20卷 / 12期

关键词：

CO-Rh-N compounds; adsorption energy; vibrational frequency; electronic density of state; TRANSITION-METAL CLUSTERS; RHODIUM CLUSTERS; STRUCTURAL ISOMERS; INFRARED-SPECTRA; SOLID NEON; CHARGE; ADSORPTION; MOLECULES; BINDING; SIZE;

D O I：

10.1088/1674-1056/20/12/123101

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We investigate the structural, electronic and adsorption properties of one single CO molecule adsorbed on Rh-N (N = 2-19) clusters, using the density-functional theory in the spin-polarized generalized gradient approximation. It is found that the structural growth model of the RhN clusters transforms from double layers (N = 12-16) to three layers (N = 17-19). Three different adsorption types are the atop site adsorption for N = 6, 8, 9, 11, 12, the bridge site adsorption for N = 2-5, 7, 10, 13-15, 17 and the face adsorption for N = 16, 18, 19. The adsorption abilities of RhN clusters are related to C-O bond length, vibrational frequency, adsorption energy and the charge transfer between CO and Rh clusters as well as the electronic density of state. With the increase of Rh cluster size, the adsorption energy of CO adsorbed on RhN clusters tends to be 2.2 eV-2.3 eV, which is 0.2 eV-0.3 eV larger than the theoretical value (about 2.0 eV) of CO molecule adsorption on clean Rh (111) surface.

引用

页数：8

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