Open AccessGeometry and electronic properties of bimetallic AunY(n=1—9) clusters
Author(s) -
毛华平,
王红艳,
朱正和,
唐永建
Publication year - 2006
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.55.4542
Subject(s) - cluster (spacecraft) , bimetallic strip , materials science , doping , electronic structure , density functional theory , magic number (chemistry) , atom (system on chip) , gold cluster , atomic physics , chemical physics , affinities , crystallography , molecular physics , computational chemistry , physics , chemistry , metal , stereochemistry , optoelectronics , computer science , embedded system , metallurgy , programming language
A systematic study on the equilibrium geometries and electronic properties of Y-doped gold clusters has been studied by density functional theory calculations. The stability and electronic properties of doped gold clusters are similar to that of pure gold clusters. Their inonization potential and electron affinities alter with odd-even oscillation as a function of the number of atoms. The magic-number behaviour is observed in the Y-doped gold cluster cations, which is in good agreement with the mass spectrum experiment. Thus Au2Y+ and Au6Y+ are more stable than other clustered cations. The most stable isomers of the Y-doped gold cluster tend to have the maximized coordination number of Au atom.