小尺寸锂硅团簇SinLi (n=1~10)的理论研究

doi:10.3724/SP.J.1077.2013.13103

无机材料学报 ›› 2013, Vol. 28 ›› Issue (11): 1237-1242.DOI: 10.3724/SP.J.1077.2013.13103

小尺寸锂硅团簇Si_nLi (n=1~10)的理论研究

王志强, 雷雪玲, 吴木生, 刘刚, 徐波, 欧阳楚英

(江西师范大学物理与通信电子学院, 南昌330022)

收稿日期:2013-04-01 修回日期:2013-04-12 出版日期:2013-11-20 网络出版日期:2013-10-18
作者简介:王志强(1989-), 男, 硕士研究生. E-mail: wangzq3614@163.com
基金资助:
国家自然科学基金(11264014, 11064004, 10964012); 江西省自然科学基金(2010GZW0028)

Theoretical Studies on the Small Sized Lithium-silicon Clusters Si_nLi (n=1-10)

WANG Zhi-Qiang, LEI Xue-Ling, WU Mu-Sheng, LIU Gang, XU Bo, OUYANG Chu-Ying

(College of Physics and Communication electronics, Jiangxi Normal University, Nanchang 330022, China)

Received:2013-04-01 Revised:2013-04-12 Published:2013-11-20 Online:2013-10-18
About author:WANG Zhi-Qiang. E-mail: wangzq3614@163.com
Supported by:
National Natural Science Foundation of China (11264014, 11064004); Natural Science Foundation of Jiangxi Province (2010GZW0028)

摘要/Abstract

摘要： 采用密度泛函理论研究了锂硅团簇Si_nLi (n=1~10)的结构、稳定性和电子性质。计算结果表明锂原子处于硅团簇表面并且位于硅原子的桥位更稳定。Si_nLi团簇结合能表明锂原子的嵌入提高了硅团簇的稳定性。另外, 锂原子的结合能说明锂与硅团簇的相互作用随着硅团簇尺寸的减小而增强, 由此得到锂离子电池硅基负极材料嵌锂过程粉末化的一个重要原因。锂硅团簇的电离势、电子亲和势、化学势与能隙均表明Si₄Li与Si₇Li更容易失去一个α电子形成阳离子团簇。

关键词: 硅基负极材料, 锂硅团簇, 基态结构, 电子性质

Abstract: Theoretical studies on the structures, stabilities and electronic properties of Si_nLi (n=1-10) clusters were carried out by the density functional theory (DFT). The results show that lithium atom prefers to stay at the surface of cluster and likes to be adsorbed on the bridge site. The binding energies indicate that the stabilities of Si_nLi clusters can be enhanced by adsorption of lithium atom. Additionally, lithium atom binding energies show that the interaction between lithium atom and silicon cluster increases as decreasing the cluster size, which is an important factor for the amorphization process upon lithiation of the silicon based anode materials for Li-ion batteries. The ionization potential, electron affinity potential, chemical potential and energy gap of the Si_nLi clusters all indicate that Si₄Li and Si₇Li are easier to lose α electron to form cationic clusters.

Key words: silicon based anode material, lithium-silicon cluster, ground state structure, electronic property

中图分类号:

O469

王志强, 雷雪玲, 吴木生, 刘刚, 徐波, 欧阳楚英. 小尺寸锂硅团簇Si_nLi (n=1~10)的理论研究[J]. 无机材料学报, 2013, 28(11): 1237-1242.

WANG Zhi-Qiang, LEI Xue-Ling, WU Mu-Sheng, LIU Gang, XU Bo, OUYANG Chu-Ying. Theoretical Studies on the Small Sized Lithium-silicon Clusters Si_nLi (n=1-10)[J]. Journal of Inorganic Materials, 2013, 28(11): 1237-1242.

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小尺寸锂硅团簇Si_nLi (n=1~10)的理论研究

Theoretical Studies on the Small Sized Lithium-silicon Clusters Si_nLi (n=1-10)

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小尺寸锂硅团簇SinLi (n=1~10)的理论研究

Theoretical Studies on the Small Sized Lithium-silicon Clusters SinLi (n=1-10)

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小尺寸锂硅团簇Si_nLi (n=1~10)的理论研究

Theoretical Studies on the Small Sized Lithium-silicon Clusters Si_nLi (n=1-10)