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 |
DOI | 10.1039/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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来源:计算机网络信息中心
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