CrSi(n)- (n = 3-12) 团簇的结构和磁性：光电子能谱和密度泛函计算。

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

机构信息

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

出版信息

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

DOI:10.1063/1.4742065

PMID:22897273

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).

摘要

掺杂铬的硅团簇 CrSi(n)(-)（n=3-12），通过负离子光电子能谱和密度泛函理论计算进行了研究。实验测量和理论计算的结合表明，CrSi(n)(-)团簇的笼型结构起始于 n=10，CrSi(n)(-)团簇的磁性性质与其几何结构相关联。n=3 到 9 的 CrSi(n)(-)最稳定异构体具有 3-5μ(B)磁矩的外壳结构，而 CrSi(10)(-)、CrSi(11)(-)和 CrSi(12)(-)具有 1μ(B)磁矩的笼型结构。