Probing the structures of gas-phase rhodium cluster cations by far-infrared spectroscopy

被引：68

作者：

Harding, D. J. ^{[1
,2
]}

Gruene, P. ^{[1
]}

Haertelt, M. ^{[1
]}

Meijer, G. ^{[1
]}

Fielicke, A. ^{[1
]}

Hamilton, S. M. ^{[3
]}

Hopkins, W. S. ^{[3
]}

Mackenzie, S. R. ^{[3
]}

Neville, S. P. ^{[2
]}

Walsh, T. R. ^{[2
,4
]}

机构：

[1] Fritz Haber Inst Max Planck Gesell, D-14195 Berlin, Germany

[2] Univ Warwick, Dept Chem, Coventry CV4 7AL, W Midlands, England

[3] Univ Oxford, Dept Chem, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England

[4] Univ Warwick, Ctr Comp Sci, Coventry CV4 7AL, W Midlands, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2010年 / 133卷 / 21期

基金：

英国工程与自然科学研究理事会;

关键词：

TRANSITION-METAL CLUSTERS; RH-N; ELECTRONIC-STRUCTURE; NITRIC-OXIDE; MAGNETISM; ISOMERS; ENERGY; CHEMISTRY; ATOMS; POTENTIALS;

D O I：

10.1063/1.3509778

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 geometric structures of small cationic rhodium clusters Rh-n(+) (n = 6-12) are investigated by comparison of experimental far-infrared multiple photon dissociation spectra with spectra calculated using density functional theory. The clusters are found to favor structures based on octahedral and tetrahedral motifs for most of the sizes considered, in contrast to previous theoretical predictions that rhodium clusters should favor cubic motifs. Our findings highlight the need for further development of theoretical and computational methods to treat these high-spin transition metal clusters. (C) 2010 American Institute of Physics. [doi:10.1063/1.3509778]

引用

页数：9