Design lithium storage materials by lithium adatoms adsorption at the edges of zigzag silicene nanoribbon: A first principle | |
Guo, Gang1; Mao, Yuliang1; Zhong, Jianxin1; Yuan, Jianmei2; Zhao, Hongquan3 | |
刊名 | APPLIED SURFACE SCIENCE |
2017-06-01 | |
卷号 | 406页码:161-169 |
关键词 | Silicene Nanoribbon Electronic And Magnetic Property First-principles Edge-adsorption |
ISSN号 | 0169-4332 |
DOI | 10.1016/j.apsusc.2017.02.053 |
英文摘要 | First-principles spin-polarized calculations are performed to design lithium storage materials using the active edges of zigzag silicene nanoribbon (ZSiNR). We predict that edge-adsorption of Li adatoms on zigzag silicene nanoribbon is preferred in energy to form new type lithium storage materials. Significant charge transfer from Li adatoms to Si atoms at the edges of ZSiNR is found, indicating the main ionic interactions. It is found that the band structures of ZSiNR with Li adsorptions are sensitive with the variation of sites of adatoms at the two edges. Ferro-magnetic to antiferro-magnetic change is found in ZSiNR with symmetrical adsorption of Li adatoms at its two edges. Other unsymmetrical Li adsorptions at the edges of ZSiNR prefer to stay in ferro-magnetic state as that in narrow pristine ZSiNR. (C) 2017 Elsevier B.V. All rights reserved. |
资助项目 | National Natural Science Foundation of China[11374251] ; National Natural Science Foundation of China[11471280] ; Hunan Provincial Natural Science Foundation of China[2016JJ2130] ; Research Foundation of Education Bureau of Hunan Province, China[16A207] ; Hunan Provincial Innovation Foundation For Postgraduate[CX2016B255] ; Program for Changjiang Scholars and Innovative Research Team in University[IRT13093] ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund ; Chongqing Science and Technology Commission[CSTC2013jcyj40001] |
WOS研究方向 | Chemistry ; Materials Science ; Physics |
语种 | 英语 |
出版者 | ELSEVIER SCIENCE BV |
WOS记录号 | WOS:000398011600021 |
内容类型 | 期刊论文 |
源URL | [http://172.16.51.4:88/handle/2HOD01W0/221] |
专题 | 量子信息技术研究中心 |
作者单位 | 1.Xiangtan Univ, Sch Phys & Optoelect Engn, Hunan Key Lab Micro Nano Energy Mat & Devices, Xiangtan 411105, Hunan, Peoples R China 2.Xiangtan Univ, Sch Math & Computat Sci, Hunan Key Lab Computat & Simulat Sci & Engn, Xiangtan 411105, Hunan, Peoples R China 3.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing 401120, Peoples R China |
推荐引用方式 GB/T 7714 | Guo, Gang,Mao, Yuliang,Zhong, Jianxin,et al. Design lithium storage materials by lithium adatoms adsorption at the edges of zigzag silicene nanoribbon: A first principle[J]. APPLIED SURFACE SCIENCE,2017,406:161-169. |
APA | Guo, Gang,Mao, Yuliang,Zhong, Jianxin,Yuan, Jianmei,&Zhao, Hongquan.(2017).Design lithium storage materials by lithium adatoms adsorption at the edges of zigzag silicene nanoribbon: A first principle.APPLIED SURFACE SCIENCE,406,161-169. |
MLA | Guo, Gang,et al."Design lithium storage materials by lithium adatoms adsorption at the edges of zigzag silicene nanoribbon: A first principle".APPLIED SURFACE SCIENCE 406(2017):161-169. |
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