Lowest energy structures and electronic properties of small molybdenum clusters

被引：4
|
作者：
Koteski, V [1 ]
Cekic, B [1 ]
Novakovic, N [1 ]
Belosevic-Cavor, J [1 ]
机构：
[1] Vinca Inst Nucl Sci, Belgrade 11001, Serbia Monteneg
来源：
CURRENT RESEARCH IN ADVANCED MATERIALS AND PROCESSES | 2005年 / 494卷
关键词：
DFT; lowest-energy structures; molybdenum clusters; pseudopotentials;
D O I：
10.4028/www.scientific.net/MSF.494.79
中图分类号：
TQ174 [陶瓷工业]; TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
The structural and geometric properties of small Mo clusters are studied by means of first principles density functional theory (DFT) calculations with planewaves and pseudopotentials. The lowest energy structures of Mo-n (n=2-6) clusters are determined. The evolution of electronic properties with increasing cluster size is discussed. The geometric structure, average bond lengths, and binding energies of the lowest energy isomers are reported and the results are compared with the available experimental and theoretical data.
引用
收藏
页码：79 / 82
页数：4
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