Probing Structural, Electronic, and Magnetic Properties of Iron-Doped Semiconductor Clusters Fe2Gen-/0 (n=3-12) via Joint Photoelectron Spectroscopy and Density Functional Study

doi:10.1021/acs.jpcc.7b00943

	Probing Structural, Electronic, and Magnetic Properties of Iron-Doped Semiconductor Clusters Fe2Gen-/0 (n=3-12) via Joint Photoelectron Spectroscopy and Density Functional Study
	Lu, Sheng-Jie 2; Liang, Xiao-Qing 1,4; Deng, Xiao-Jiao 2; Huang, Xiao-Ming 3; Zhao, Ji-Jun 1; Xu, Hong-Guang 2; Zheng, Wei-Jun 2; Zeng, Xiao Cheng 4,5
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2017-03-30
卷号	121 期号:12 页码:7037-7046
ISSN号	1932-7447
DOI	10.1021/acs.jpcc.7b00943
文献子类	Article
英文摘要	We present a joint experimental and theoretical study on double iron atom doped germanium clusters, Fe2Gen-\0 (n = 3-12). The experimental photoelectron spectra of cluster anions are reasonably reproduced by theoretical simulations. The low-lying structures of the iron-doped semiconductor clusters are obtained by using an ab initio computation-based genetic-algorithm global optimization method. We find that the smaller-sized Fe2Gen- (n =3-8) clusters adopt bipyramid-based geometries, while the larger ones (n >= 9) adopt polyhedral cagelike structures with one interior Fe atom. Interestingly, starting from n = 8, the most stable anionic clusters Fe2Gen- exhibit structures that are different from that of their neutral counterparts Fe2Gen. Robust ferromagnetic interaction is found between the two doped iron atoms in the neutral clusters Fe,Ge, while the total spin moment always remains at 4 mu(B) for all the neutral double iron atom doped germanium clusters up to n = 12. This behavior is in stark contrast to the magnetic quenching behavior typically observed in germanium clusters doped with a single Fe atom.
WOS关键词	GERMANIUM CLUSTERS ; GENETIC ALGORITHM ; COUNTING RULE ; GOLD CLUSTERS ; GE-N ; SI ; MOLECULES ; TRANSITION ; STABILITY ; EVOLUTION
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000398247500069
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/169320]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Zhao, Ji-Jun; Xu, Hong-Guang; Zeng, Xiao Cheng
作者单位	1.Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, 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.Dalian Univ Technol, Sch Ocean Sci & Technol, Panjin Campus, Panjin 124221, Peoples R China 4.Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA 5.Univ Sci & Technol China, Collaborat Innovat Ctr Chem Energy Mat, Hefei 230026, Peoples R China
推荐引用方式 GB/T 7714	Lu, Sheng-Jie,Liang, Xiao-Qing,Deng, Xiao-Jiao,et al. Probing Structural, Electronic, and Magnetic Properties of Iron-Doped Semiconductor Clusters Fe2Gen-/0 (n=3-12) via Joint Photoelectron Spectroscopy and Density Functional Study[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017,121(12):7037-7046.
APA	Lu, Sheng-Jie.,Liang, Xiao-Qing.,Deng, Xiao-Jiao.,Huang, Xiao-Ming.,Zhao, Ji-Jun.,...&Zeng, Xiao Cheng.(2017).Probing Structural, Electronic, and Magnetic Properties of Iron-Doped Semiconductor Clusters Fe2Gen-/0 (n=3-12) via Joint Photoelectron Spectroscopy and Density Functional Study.JOURNAL OF PHYSICAL CHEMISTRY C,121(12),7037-7046.
MLA	Lu, Sheng-Jie,et al."Probing Structural, Electronic, and Magnetic Properties of Iron-Doped Semiconductor Clusters Fe2Gen-/0 (n=3-12) via Joint Photoelectron Spectroscopy and Density Functional Study".JOURNAL OF PHYSICAL CHEMISTRY C 121.12(2017):7037-7046.