Investigation on Structural, Relative Stable, and Electronic Properties of Binary AlnLin (n=2-12) Clusters through Density Functional Theory

被引：3

作者：

Shi, Lei ^{[1
,2
,3
]}

Zhou, Zhiqiang ^{[1
,2
,3
]}

Qu, Tao ^{[1
,2
,3
]}

Liu, Dachun ^{[1
,2
,3
]}

Chen, Xiumin ^{[1
,2
,3
]}

Xu, Baoqiang ^{[1
,2
,3
]}

Yang, Bin ^{[1
,2
,3
]}

Dai, Yongnian ^{[1
,2
,3
]}

机构：

[1] Kunming Univ Sci & Technol, Natl Engn Lab Vacuum Met, Kunming 650093, Yunnan, Peoples R China

[2] Key Lab Vacuum Met Nonferrous Met Yunnan Prov, Kunming 650093, Yunnan, Peoples R China

[3] State Key Lab Complex Nonferrous Met Resources Cl, Kunming 650093, Yunnan, Peoples R China

来源：

MATERIALS SCIENCE-MEDZIAGOTYRA | 2020年 / 26卷 / 02期

关键词：

AlnLin clusters; density functional theory; structural; relative stable; electronic properties; VAPOR-LIQUID-EQUILIBRIA; AB-INITIO METHODS; ALUMINUM CLUSTERS; PREDICTION; METAL;

D O I：

10.5755/j01.ms.26.2.23558

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In the present research, the structural, the relative stable, and the electronic properties of AlnLin (n = 2 - 12) clusters were investigated by density functional theory (DFT). By comparing the calculated values of Al-2 and Li-2 dimers with experimental ones, the reliability of the proposed method was proved. Furthermore, by considering the values of average binding energy (E-b), vertical ionization potential (VIP), vertical electron affinity (VEA), fragmentation energy (Delta E), second-order energy difference (Delta E-2), HOMO-LUMO (HL) gap, and chemical hardness (eta) were calculated. It was found Fragmentation energy, second-order energy difference, VIP, VEA, the chemical stability and HOMO-LUMO gap exhibit odd-even oscillatory behaviours along with cluster size and have extreme values at n = 5 revealed Al5Li5 cluster yielded excellent stability. Those can be well explained by the density of states (DOS) that Li and Al atoms with stronger covalent bonds. Therefore, Al5Li5 cluster can be used as an ideal candidate for calculating Wilson parameters of Al-Li alloys.

引用

页码：154 / 160

页数：7

共 32 条

[21] Ground state geometries and energetics of AL(n)Li (n=1,13) clusters using ab initio density-based molecular dynamics [J].