Ab initio and anion photoelectron studies of Rhn (n=1-9) clusters

被引：32

作者：

Beltran, Marcela R. ^{[1
]}

Buendia Zamudio, Fernando ^{[1
]}

Chauhan, Vikas ^{[2
]}

Sen, Prasenjit ^{[2
]}

Wang, Haopeng ^{[3
]}

Ko, Yeon Jae ^{[3
]}

Bowen, Kit ^{[3
]}

机构：

[1] Univ Nacl Autonoma Mexico, Inst Invest Mat, Mexico City 04510, DF, Mexico

[2] Harish Chandra Res Inst, Allahabad 211019, Uttar Pradesh, India

[3] Johns Hopkins Univ, Dept Chem, Baltimore, MD 21218 USA

来源：

EUROPEAN PHYSICAL JOURNAL D | 2013年 / 67卷 / 03期

关键词：

SMALL NICKEL CLUSTERS; ELECTRONIC STATES; MAGNETISM; COBALT; PSEUDOPOTENTIALS; REACTIVITY; SURFACE; SIZE;

D O I：

10.1140/epjd/e2013-30547-2

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Anion photoelectron spectroscopy (PES) and ab initio calculations have been used to identify the unique structural, electronic, and magnetic properties of both neutral and anionic Rh-n (n = 1-9) free standing clusters. Negative ion photoelectron spectra are presented for electron binding energies up to 3.493 eV. We discuss our computational results in the context of the PES experiment, in which the calculated electron affinities and vertical detachment energies are in good agreement with the measured values. Theoretically, we investigate the low-lying energy structures and the spin isomers of each neutral and anionic rhodium cluster and infer their magnetic moments. Our results show that octahedral and tetrahedral motifs are favoured in contrast to cubic motifs. Both experimental and theoretical results obtained here are compared and discussed with previous experimental and theoretical studies on the same systems.

引用

页数：8

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