Structural evolution and magnetic properties of anionic clusters Cr2Gen(n=3-14): photoelectron spectroscopy and density functional theory computation

doi:10.1088/1361-648X/aad2bf

	Structural evolution and magnetic properties of anionic clusters Cr2Gen(n=3-14): photoelectron spectroscopy and density functional theory computation
	Liang, Xiaoqing 1,3; Kong, Xiangyu 2; Lu, Sheng-Jie 2; Huang, Yingying 1; Zhao, Jijun 1; Xu, Hong-Guang 2; Zheng, Weijun 2; Zeng, Xiao Cheng 3,4,5
刊名	JOURNAL OF PHYSICS-CONDENSED MATTER
	2018-08-22
卷号	30 期号:33
关键词	Germanium Cluster Chromium Doping Photoelectron Spectrum Antiferromagnetic Ferromagnetic
ISSN号	0953-8984
DOI	10.1088/1361-648X/aad2bf
英文摘要	The structural, electronic and magnetic properties of dual Cr atoms doped germanium anionic clusters, Cr2Gen- (n = 3-14), have been investigated by using photoelectron spectroscopy in combination with density-functional theory calculations. The low-lying structures of Cr2Gen- are determined by DFT based genetic algorithm optimization. For Cr2Gen- with n <= 8, the structures are bipyramid-based geometries, while Cr2Ge9- cluster has an opening cage-like structure, and the half-encapsulated structure is gradually covered by the additional Ge atoms to form closed-cage configuration with one Cr atom interior for n = 10 to 14. Meanwhile, the two Cr atoms in Cr2Gen- clusters tend to form a Cr-Cr bond rather than be separated. Interestingly, the magnetic moment of all the anionic clusters considered is 1 mu B. Almost all clusters exhibit antiferromagnetic Cr-Cr coupling, except for two clusters, Cr2Ge5- and Cr2Ge6-. To our knowledge, the Cr2Gen- cluster is the first kind of transition-metal doped semiconductor clusters that exhibit relatively stable antiferromagnetism within a wide size range. The experimental/theoretical results suggest high potential to modify the magnetic behavior of semiconductor clusters through introducing different transition-metal dopant atoms.
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000440051300001
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/41928]
专题	化学研究所_分子反应动力学实验室
通讯作者	Zhao, Jijun
作者单位	1.Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China 3.Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA 4.Univ Nebraska, Dept Phys, Lincoln, NE 68588 USA 5.Univ Nebraska, Dept Mech & Mat Engn, Lincoln, NE 68588 USA
推荐引用方式 GB/T 7714	Liang, Xiaoqing,Kong, Xiangyu,Lu, Sheng-Jie,et al. Structural evolution and magnetic properties of anionic clusters Cr2Gen(n=3-14): photoelectron spectroscopy and density functional theory computation[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2018,30(33).
APA	Liang, Xiaoqing.,Kong, Xiangyu.,Lu, Sheng-Jie.,Huang, Yingying.,Zhao, Jijun.,...&Zeng, Xiao Cheng.(2018).Structural evolution and magnetic properties of anionic clusters Cr2Gen(n=3-14): photoelectron spectroscopy and density functional theory computation.JOURNAL OF PHYSICS-CONDENSED MATTER,30(33).
MLA	Liang, Xiaoqing,et al."Structural evolution and magnetic properties of anionic clusters Cr2Gen(n=3-14): photoelectron spectroscopy and density functional theory computation".JOURNAL OF PHYSICS-CONDENSED MATTER 30.33(2018).