DICP OpenIR
Photoelectron Spectroscopy and Density Functional Calculations of TiGen-(n=7-12) Clusterst
Deng, Xiao-jiao; Kong, Xiang-yu; Xu, Xi-ling; Xu, Hong-guang; Zheng, Wei-jun
KeywordPhotoelectron Spectroscopy Density Functional Theory Germanium Clusters
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
2016-02-01
ISSN1674-0068
DOI10.1063/1674-0068/29/cjcp1511232
Volume29Issue:1Pages:123-128
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordDOPED GERMANIUM CLUSTERS ; MAGNETIC-PROPERTIES ; ELECTRONIC-PROPERTIES ; METAL ATOM ; GEOMETRIES ; NI ; STABILITIES ; ORBITALS ; ANION
AbstractThe growth pattern and electronic properties of TiGen- (n=7-12) clusters were investigated using anion photoelectron spectroscopy and density functional theory calculations. For both anionic and neutral TiGen clusters, a half-encapsulated boat-shaped structure appears at n=8, and the boat-shaped structure is gradually covered by the additional Ge atoms to form Ge-n cage at n=9-11. TiGe12- cluster has a distorted hexagonal prism cage structure. According to the natural population analysis, the electron transfers from the Ge-n framework to the Ti atom for TiGen (-/0) clusters at n=8-12, implying that the electron transfer pattern is related to the structural evolution.
Language英语
WOS IDWOS:000373211400016
PublisherCHINESE PHYSICAL SOC
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/170655
Collection中国科学院大连化学物理研究所
Corresponding AuthorXu, Hong-guang; Zheng, Wei-jun
AffiliationChinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Deng, Xiao-jiao,Kong, Xiang-yu,Xu, Xi-ling,et al. Photoelectron Spectroscopy and Density Functional Calculations of TiGen-(n=7-12) Clusterst[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2016,29(1):123-128.
APA Deng, Xiao-jiao,Kong, Xiang-yu,Xu, Xi-ling,Xu, Hong-guang,&Zheng, Wei-jun.(2016).Photoelectron Spectroscopy and Density Functional Calculations of TiGen-(n=7-12) Clusterst.CHINESE JOURNAL OF CHEMICAL PHYSICS,29(1),123-128.
MLA Deng, Xiao-jiao,et al."Photoelectron Spectroscopy and Density Functional Calculations of TiGen-(n=7-12) Clusterst".CHINESE JOURNAL OF CHEMICAL PHYSICS 29.1(2016):123-128.
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