Structure and Stability of Pure and Doped Lithium Clusters (Lin and LinX, n=2-8, X=B, Al) - A DFT study

被引：1

作者：

Rani, Pooja ^{[1
]}

Sharma, Sheetal ^{[1
]}

Jindal, V. K. ^{[1
]}

机构：

[1] Panjab Univ, Dept Phys, Chandigarh 160014, India

来源：

INTERNATIONAL CONFERENCE ON ADVANCES IN CONDENSED AND NANO MATERIALS (ICACNM-2011) | 2011年 / 1393卷

关键词：

DFT; doped clusters; ionization potential; stability; binding energy; CONFIGURATION-INTERACTION; METAL-CLUSTERS;

D O I：

10.1063/1.3653674

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Density functional (DF) calculations have been performed for pure and doped lithium clusters up to eight lithium atoms. Boron and aluminium were used as dopants. Binding energy (BE), HOMO-LUMO energy gap (Delta E) and vertical ionization potential (IP) have been reported for lowest energy structure and relative stabilities have been discussed. All the calculations were performed using VASP and SIESTA softwares. The results obtained are found to be well in agreement with the previous theoretical and experimental results.

引用

页数：2

共 9 条

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