Design lithium storage materials by lithium adatoms adsorption at the edges of zigzag silicene nanoribbon: A first principle
Design lithium storage materials by lithium adatoms adsorption at the edges of zigzag silicene nanoribbon: A first principle
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通过在锯齿形硅烯纳米带边缘吸附锂原子来设计储锂材料：第一原理研究
DOI：
10.1016/j.apsusc.2017.02.053
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发表时间：
2017-06-01
影响因子：
6.7
通讯作者：
Zhao, Hongquan
中科院分区：
文献类型：
--
作者：
Guo, Gang;Mao, Yuliang;Zhao, Hongquan
采用第一性原理自旋极化计算，利用之字形硅纳米带（ZSiNR）的有源边设计锂存储材料。我们预测，锂原子在之字形硅纳米带上的边缘吸附在能量上更有利于形成新型锂存储材料。在ZSiNR的边缘发现明显的电荷从Li原子转移到Si原子，表明主要的离子相互作用。结果表明，吸附了锂离子的ZSiNR的能带结构对吸附原子两端位置的变化非常敏感。ZSiNR的铁磁性向反铁磁性转变，其两侧对称吸附锂原子。其他不对称的Li在ZSiNR边缘的吸附倾向于停留在铁磁状态，就像在狭窄的原始ZSiNR中一样。(C) 2017 Elsevier B.V.版权所有
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.