Ab-initio study of small silver nanoclusters

被引:16
作者
Agrawal, BK
Agrawal, S
Srivastava, P [1 ]
Singh, S
机构
[1] Madhav Inst Sci & Technol, Dept Appl Phys, Gwalior, India
[2] Univ Allahabad, Dept Phys, Allahabad 211002, Uttar Pradesh, India
关键词
electronic states; Ag clusters; bond length; binding energy; HOMO-LUMO gap; structures;
D O I
10.1023/B:NANO.0000046744.53994.4d
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We explore the lowest energy structures and investigate the structural and electronic properties of small Ag-N (N = 1-10) clusters by employing an ab-initio self-consistent density functional method in the local density approximation. The calculation of binding energy, bond length and the energy difference of HOMO-LUMO states have been carried out in a large energy interval for different isomeric forms of Ag clusters. The cluster binding energies increases rapidly with cluster size, which is consistent with the size dependence properties of clusters but our values are slightly higher than the other calculations.
引用
收藏
页码:363 / 368
页数:6
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