KMS Chongqing Institute of Green and Intelligent Technology, CAS
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 | |
2017-06-01 | |
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. |
关键词 | Silicene Nanoribbon Electronic And Magnetic Property First-principles Edge-adsorption |
DOI | 10.1016/j.apsusc.2017.02.053 |
发表期刊 | APPLIED SURFACE SCIENCE |
ISSN | 0169-4332 |
卷号 | 406页码:161-169 |
收录类别 | EI |
WOS记录号 | WOS:000398011600021 |
语种 | 英语 |