Structural Evolution of B2Sin-/0 (n=3-12) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations

doi:10.1021/acs.jpcc.7b10906

	Structural Evolution of B2Sin-/0 (n=3-12) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations
	Lu, Sheng-Jie 1,2,4; Xu, Xi-Ling 2,4; Cao, Guo-Jin 3; Xu, Hong-Guang 2,4; Zheng, Wei-Jun 2,4
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2018-02-01
卷号	122 期号:4 页码:2391-2401
ISSN号	1932-7447
DOI	10.1021/acs.jpcc.7b10906
文献子类	Article
英文摘要	The 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.
WOS关键词	AB-INITIO CALCULATIONS ; INDEPENDENT CHEMICAL-SHIFTS ; MOLECULAR-ORBITAL METHODS ; ELECTRONIC-PROPERTIES ; SILICON CLUSTERS ; BORON CLUSTERS ; BASIS-SETS ; PLANAR STRUCTURES ; AMORPHOUS SI ; DENSITY
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:000424316200059
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/168722]
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	Xu, Xi-Ling; Xu, Hong-Guang; Zheng, Wei-Jun
作者单位	1.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
推荐引用方式 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.