采用密度泛函理论研究了锂硅团簇SinLi(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.SinLi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.
参考文献
| [1] | 李昌明,张仁元,李伟善.硅材料在锂离子电池中的应用研究进展.材料导报,2006,20(9):34-37. |
| [2] | 陈敬波,赵海雷,何见超,等.锂离子电池硅基复合物负极材料.化学进展,2009,21(10):2115-2122. |
| [3] | 汤洁,刘学武,隆武强.锂离子电池硅基负极材料研究进展.化工新型材料,2012,40(4):7-9. |
| [4] | Yoo S,Zeng X C.Global geometry optimization of silicon clusters described by three empirical potentials.J,Chem.Phys.,2003,119(3):1442-1450. |
| [5] | 法伟,罗成林.硅团簇结构和碎片行为的紧束缚理论方法.物理学报,2000,49(3):430-434. |
| [6] | Bulgakov A V,Ozerov I,Marine W.Silicon clusters produced by femtosecond laser ablation:non-thermal emission and gas-phase condensation.Appl.Phys.A-Materials Science & Processing,2004,79(4/5/6):1591-1594. |
| [7] | Sporea C,Rabiiloud F,Cosson X,et al.Theoretical study of mixed silicon-lithium clusters SinLip(+) (n=1-6,p=1-2).J.Phys.Chem.A,2006,110(18):6032-6038. |
| [8] | Hao D S,Liu J R,Yang J C.A Gaussian-3 theoretical study of small silicon-lithium clusters:electronic structures and electron affinities of SinLi(n=2-8).J.Phys.Chem.A,2008,112(41):10113-10119. |
| [9] | Haeck J De,Bhattacharyya S,Le H T,et al.Ionization energies and structures of lithium doped silicon clusters.Phys.Chem.Chem.Phys.,2012,14:8542-8550. |
| [10] | Tam N M,Ngan V T,Haeck J D,et al.Singly and doubly lithium doped silicon clusters:Geometrical and electronic structures and ionization energies J.Chem.Phys.,2012,136(2):024301-1-11. |
| [11] | Frisch M J,Trucks G W,Schlegel H B,et al.Gaussian 03(Revision C.02); Gaussian,Inc.:Wallingford,CT,2004. |
| [12] | Lemes M R,Mariin L R,Dal P J.Study of the ground-stategeometry geometry of silicon clusters using artificial neural networks.Mater Res.,2002,5(3):281-286. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%