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Structural Evolution of B2Sin-/0 (n=3-12) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations
Lu, Sheng-Jie1,2,4; Xu, Xi-Ling2,4; Cao, Guo-Jin3; Xu, Hong-Guang2,4; Zheng, Wei-Jun2,4
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2018-02-01
ISSN1932-7447
DOI10.1021/acs.jpcc.7b10906
Volume122Issue:4Pages:2391-2401
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 KeywordAB-INITIO CALCULATIONS ; INDEPENDENT CHEMICAL-SHIFTS ; MOLECULAR-ORBITAL METHODS ; ELECTRONIC-PROPERTIES ; SILICON CLUSTERS ; BORON CLUSTERS ; BASIS-SETS ; PLANAR STRUCTURES ; AMORPHOUS SI ; DENSITY
AbstractThe structural evolution of B2Sin-/0 (n = 3-12) clusters were investigated by anion photoelectron spectroscopy and ab initio calculations. The two B atoms in B2Si3-12-/0 incline to form a B-B bond and more B-Si bonds. The lowest-lying isomers of B2Si3-/0 have planar structures, while those of B2Si4-7-/0 primarily adopt bowl-shaped based geometries. The two B atoms in B2Si8-9-/0 are not completely encapsulated into the Si-n cages. For B2Si10-/0 the two B atoms are completely encapsulated inside the Si-10 cage to form a distorted pentagonal prismatic structure. Moreover, B2Si10-/0 exhibits 3D aromaticity and B2Si10 neutral has sigma + pi double delocalized bonding patterns. B2Si11- anion has an endohedral polyhedral cage-like structure, whereas B2Si11 neutral adopts a bicapped pentagonal prismatic structure with only one interior B atom. The structures of anionic and neutral B2Si12 are endohedral tetracapped tetragonal prisms. It is interesting that two Si-5 five-membered rings are stabilized by two B atoms in B2Si10-/0, while the stabilization of two Si-6 six-membered rings by two B atoms is not observed in B2Si12-/0.
Language英语
WOS IDWOS:000424316200059
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/168723
Collection中国科学院大连化学物理研究所
Corresponding AuthorXu, Xi-Ling; Xu, Hong-Guang; Zheng, Wei-Jun
Affiliation1.Heze Univ, Dept Chem & Chem Engn, Heze 274015, Shandong, Peoples R China
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Inst Chem, BNLMS, Beijing 100190, Peoples R China
3.Shanxi Univ, Inst Mol Sci, Taiyuan 030006, Shanxi, Peoples R China
4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Lu, Sheng-Jie,Xu, Xi-Ling,Cao, Guo-Jin,et al. Structural Evolution of B2Sin-/0 (n=3-12) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2018,122(4):2391-2401.
APA Lu, Sheng-Jie,Xu, Xi-Ling,Cao, Guo-Jin,Xu, Hong-Guang,&Zheng, Wei-Jun.(2018).Structural Evolution of B2Sin-/0 (n=3-12) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations.JOURNAL OF PHYSICAL CHEMISTRY C,122(4),2391-2401.
MLA Lu, Sheng-Jie,et al."Structural Evolution of B2Sin-/0 (n=3-12) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations".JOURNAL OF PHYSICAL CHEMISTRY C 122.4(2018):2391-2401.
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