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Computation of capacitances of Cun nanoclusters

par Senet, Patricia;Hou, Marc
Référence Nanostructured Materials, 12, 1, page (361-364)
Publication Publié, 1999

Article révisé par les pairs

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Résumé :

The capacitance C of isolated clusters Cun (n=13 to 535) is computed by using an atomistic model based on DFT concepts and realistic cluster geometries. The equilibrium OK atomic configurations are evaluated independently by means of heating and cooling cycles modelled classically by MD using a tight binding cohesion model. The dependence of C over the cluster size calculated numerically is compared to available experimental data and to the simple classical and jellium 1/R behavior. Variation of C with the cluster topology is studied by computing the chemical hardness η=e2/4πε0C of isomers of Cu44.