Structures and magnetic properties of CrSi(n)- (n = 3-12) clusters: photoelectron spectroscopy and density functional calculations

Xiangyu Kong; Hong-Guang Xu; Weijun Zheng

doi:10.1063/1.4742065

Structures and magnetic properties of CrSi(n)- (n = 3-12) clusters: photoelectron spectroscopy and density functional calculations

J Chem Phys. 2012 Aug 14;137(6):064307. doi: 10.1063/1.4742065.

Authors

Xiangyu Kong¹, Hong-Guang Xu, Weijun Zheng

Affiliation

¹ Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.

PMID: 22897273
DOI: 10.1063/1.4742065

Abstract

Chromium-doped silicon clusters, CrSi(n)(-) (n = 3-12), were investigated with anion photoelectron spectroscopy and density functional theory calculations. The combination of experimental measurement and theoretical calculations reveals that the onset of endohedral structure in CrSi(n)(-) clusters occurs at n = 10 and the magnetic properties of the CrSi(n)(-) clusters are correlated to their geometric structures. The most stable isomers of CrSi(n)(-) from n = 3 to 9 have exohedral structures with magnetic moments of 3-5μ(B) while those of CrSi(10)(-), CrSi(11)(-), and CrSi(12)(-) have endohedral structures and magnetic moments of 1μ(B).