A Comparative Study Of Transition Metal Doped Tubular Gold Cages:M@Au24 (M= Au, Cu, Ag)

被引：0
|
作者：
Sumali [1 ]
Priyanka [1 ]
Dharamvir, Keya [1 ]
机构：
[1] Panjab Univ, Dept Phys, Chandigarh 160014, India
来源：
SOLID STATE PHYSICS, VOL 57 | 2013年 / 1512卷
关键词：
Doped Gold Clusters; Gupta Potential (GP); Density Functional theory (DFT); GROUND-STATE;
D O I：
10.1063/1.4791021
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
A comparative study of endohedral doping of Au-24 tubular cage with transition metal M (M= Au, Cu, Ag) has been done using two different methodologies -the density functional theory (DFT) and semi empirical approach using the Gupta potential (GP). The GP predicts Au@Au-24 to be the most stable while DFT predicts Cu@Au-24 to be the most stable; the Au@Au-24 and Ag@Au-24 are found to be nearly isoenergetic. The Doping energy and HOMO-LUMO gap from DFT indicate that Cu@Au-24-I is chemically most inert.
引用
收藏
页码：282 / 283
页数：2
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