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Transition from exohedral to endohedral structures of AuGen- (n=2-12) clusters: photoelectron spectroscopy and ab initio calculations
Lu, Sheng-Jie1; Hu, Lian-Rui2; Xu, Xi-Ling1; Xu, Hong-Guang1; Chen, Hui2; Zheng, Wei-Jun1
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2016-08-14
ISSN1463-9076
DOI10.1039/c6cp00373g
Volume18Issue:30Pages:20321-20329
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordDOPED GERMANIUM CLUSTERS ; FUNCTIONAL THEORY INVESTIGATIONS ; INDEPENDENT CHEMICAL-SHIFTS ; GE-N CLUSTERS ; MAGNETIC-PROPERTIES ; ALUMINUM CLUSTERS ; ELECTRONIC-PROPERTIES ; GROWTH-PATTERNS ; METAL ATOM ; DENSITY
AbstractGold-doped germanium clusters, AuGen- (n = 2-12), were investigated by using anion photoelectron spectroscopy in combination with ab initio calculations. Their geometric structures were determined by comparison of the theoretical calculations with the experimental results. The results show that the most stable isomers of AuGen- with n = 2-10 are all exohedral structures with the Au atom capping the vertex, edge or face of Gen clusters, while AuGe11- is found to be the critical size of the endohedral structure. Interestingly, AuGe12- has an I-h symmetric icosahedral structure with the Au atom located at the center. The molecular orbital analysis of the AuGe12- cluster suggests that the interactions between the 5d orbitals of the Au atom and the 4s4p hybridized orbitals of the Ge atoms may stabilize the Ih symmetric icosahedral cage and promote the Au atom to be encapsulated in the cage of Ge-12. The NICS(0) and NICS(1) values are calculated to be -143.7 ppm and -36.3 ppm, respectively, indicating that the icosahedral AuGe12- cluster is significantly aromatic.
Language英语
WOS IDWOS:000381428600035
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:19[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/170079
Collection中国科学院大连化学物理研究所
Corresponding AuthorXu, Xi-Ling; Zheng, Wei-Jun
Affiliation1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
2.Chinese Acad Sci, CAS Key Lab Photochem, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Lu, Sheng-Jie,Hu, Lian-Rui,Xu, Xi-Ling,et al. Transition from exohedral to endohedral structures of AuGen- (n=2-12) clusters: photoelectron spectroscopy and ab initio calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(30):20321-20329.
APA Lu, Sheng-Jie,Hu, Lian-Rui,Xu, Xi-Ling,Xu, Hong-Guang,Chen, Hui,&Zheng, Wei-Jun.(2016).Transition from exohedral to endohedral structures of AuGen- (n=2-12) clusters: photoelectron spectroscopy and ab initio calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(30),20321-20329.
MLA Lu, Sheng-Jie,et al."Transition from exohedral to endohedral structures of AuGen- (n=2-12) clusters: photoelectron spectroscopy and ab initio calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.30(2016):20321-20329.
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