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Structure evolution of chromium-doped boron clusters: toward the formation of endohedral boron cages

文献类型:期刊论文

作者Shao, Xuecheng1; Qu, Xin1,2,3,4; Liu, Siyu1; Yang, Lihua3,4; Yang, Jinghai3,4; Liu, Xiaohui5; Zhong, Xin3,4; Sun, Shuai6; Vaitheeswaran, G.7; Lv, Jian1,2
刊名Rsc advances
出版日期2019-01-23
卷号9期号:5页码:2870-2876
ISSN号2046-2069
DOI10.1039/c8ra09143a
通讯作者Qu, xin(quxin@calypso.cn) ; Yang, lihua(ylh@calypso.cn) ; Zhong, xin() ; Lv, jian()
英文摘要The electron-deficient nature of boron endows isolated boron clusters with a variety of interesting structural and bonding properties that can be further enriched through metal doping. in the current work, we report the structural and electronic properties of a series of chromium-doped boron clusters. the global minimum structures for crbn clusters with an even number of n ranging from 8 to 22 are proposed through extensive first-principles swarm-intelligence structure searches. half-sandwich structures are found to be preferred for crb8, crb10, crb12 and crb14 clusters and to transform to a drum-like structure at crb16 cluster. endohedral cage structures with the cr atom located at the center are energetically most favorable for crb20 and crb22 clusters. notably, the endohedral crb20 cage has a high symmetry of d-2d and a large homo-lumo gap of 4.38 ev, whose stability is attributed to geometric fit and formation of an 18-electron closed-shell configuration. the current results advance our understanding of the structure and bonding of metal-doped boron clusters.
WOS关键词HIGHEST COORDINATION-NUMBER ; CORE-SHELL ; AB-INITIO ; PLANAR ; TRANSITION ; COMPETITION ; CALYPSO ; DRUM
WOS研究方向Chemistry
WOS类目Chemistry, Multidisciplinary
语种英语
出版者ROYAL SOC CHEMISTRY
WOS记录号WOS:000457379300065
URI标识http://www.irgrid.ac.cn/handle/1471x/2374265
专题计算机网络信息中心
通讯作者Qu, Xin; Yang, Lihua; Zhong, Xin; Lv, Jian
作者单位1.Jilin Univ, State Key Lab Superhard Mat, Coll Phys, Changchun 130012, Jilin, Peoples R China
2.Jilin Univ, Coll Mat Sci & Engn, Changchun 130012, Jilin, Peoples R China
3.Jilin Normal Univ, Key Lab Funct Mat Phys & Chem, Minist Educ, Changchun 130103, Jilin, Peoples R China
4.Jilin Normal Univ, Natl Demonstrat Ctr Expt Phys Educ, Siping 136000, Peoples R China
5.Univ Sci & Technol China, Network Informat Ctr, Supercomp Ctr, Hefei 230026, Anhui, Peoples R China
6.Jilin Univ, Engn Training Ctr, Inst Mech Sci & Engn, Changchun 130012, Jilin, Peoples R China
7.Univ Hyderabad, Adv Ctr Res High Energy Mat ACRHEM, Hyderabad 500046, Telangana, India
推荐引用方式
GB/T 7714
Shao, Xuecheng,Qu, Xin,Liu, Siyu,et al. Structure evolution of chromium-doped boron clusters: toward the formation of endohedral boron cages[J]. Rsc advances,2019,9(5):2870-2876.
APA Shao, Xuecheng.,Qu, Xin.,Liu, Siyu.,Yang, Lihua.,Yang, Jinghai.,...&Lv, Jian.(2019).Structure evolution of chromium-doped boron clusters: toward the formation of endohedral boron cages.Rsc advances,9(5),2870-2876.
MLA Shao, Xuecheng,et al."Structure evolution of chromium-doped boron clusters: toward the formation of endohedral boron cages".Rsc advances 9.5(2019):2870-2876.

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