Structures and magnetic properties of CrSi(n)- (n = 3-12) clusters: photoelectron spectroscopy and density functional calculations.
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).
Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
Xiangyu
X
Kong
Hong-Guang
HG
Xu
Weijun
W
Zheng