Electronic structure of small metal clusters

被引：0
|
作者：
Bazhin, IV [1 ]
Leshcheva, OA [1 ]
机构：
[1] Rostov Don State Tech Univ, Rostov Na Donu 344010, Russia
来源：
METALLOFIZIKA I NOVEISHIE TEKHNOLOGII | 2004年 / 26卷 / 12期
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D O I：
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中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Geometrical parameters and electronic structure of small (up to 8) and large (13 and 55 atoms') clusters of transition metals (Ti, Fe, Ni, and Cu) are calculated. Calculations of small clusters are carried out with the use of quantum-chemical package 'PC-Gamess'. For large clusters, an equilibrium structure is modelled by the molecular-dynamics method, and electronic structure and theoretical form of XANES spectra by the multiple-scattering method with the use of a program 'FEFF8'.
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页码：1567 / 1572
页数：6
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