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Probing Structural, Electronic, and Magnetic Properties of Iron-Doped Semiconductor Clusters Fe2Gen-/0 (n=3-12) via Joint Photoelectron Spectroscopy and Density Functional Study
Liang, Xiao-Qing1,4; Deng, Xiao-Jiao2; Lu, Sheng-Jie2; Huang, Xiao-Ming3; Zhao, Ji-Jun1; Xu, Hong-Guang2; Zheng, Wei-Jun2; Zeng, Xiao Cheng4,5
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2017-03-30
ISSN1932-7447
DOI10.1021/acs.jpcc.7b00943
Volume121Issue:12Pages:7037-7046
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordGERMANIUM CLUSTERS ; GENETIC ALGORITHM ; COUNTING RULE ; GOLD CLUSTERS ; GE-N ; SI ; MOLECULES ; TRANSITION ; STABILITY ; EVOLUTION
AbstractWe 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.
Language英语
WOS IDWOS:000398247500069
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/169321
Collection中国科学院大连化学物理研究所
Corresponding AuthorZhao, Ji-Jun; Xu, Hong-Guang; Zeng, Xiao Cheng
Affiliation1.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
Recommended Citation
GB/T 7714
Liang, Xiao-Qing,Deng, Xiao-Jiao,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[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017,121(12):7037-7046.
APA Liang, Xiao-Qing.,Deng, Xiao-Jiao.,Lu, Sheng-Jie.,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 Liang, Xiao-Qing,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.
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