Authors: Ling Guo
Publish Date: 2007/11/01
Volume: 42, Issue: 22, Pages: 9154-9162
Abstract
Geometrical and electronic properties of Asn n = 2–15 neutrals cations and anions have been investigated using the density functional method of B3LYP Berny structural optimization and frequency analyses are performed with the basis of 6–311 + Gd for both neutrals and charged ions The total energies of these clusters are then used to study the evolution of their binding energy relative stability and electronic properties as a function of size The geometries are found to undergo a structural change from two dimensional to threedimensional when the cluster contains four atoms The geometrical changes are companied by corresponding changes in the nearestneighbor distances and coordination numbers In the whole size range both ionization potential and electron affinity have the tendency of decrease when the number of As units in the cluster increases The stability of clusters exhibits strong evenodd alternations with several magic numbers The neutral Asn clusters are found to be evennumbered with local maxima at n = 2 and 4 while the cationic and anionic clusters are preferentially oddnumbered with As 3 + As 5 + and As 5 − being the most stable ions according to the calculated results of the both energy gain and electronic properties
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