F Aguilera-Granja et al 2007 Nanotechnology 18 365706 doi:10.1088/0957-4484/18/36/365706
F Aguilera-Granja1, A Vega2, J Rogan3 and G García4
Show affiliationsWe report a study of the nonmetal–metal transition of free-standing PdN clusters (2≤N≤21) carried out through two different theoretical approaches that are extensively employed in electronic structure calculations: a semi-empirical tight-binding (TB) model and an ab initio DFT pseudopotential model. The calculated critical size for the metallic transition decreases rapidly with the temperature and an oscillatory dependence with the cluster size is obtained, particularly in the DFT approach. The TB model describes the metallic behavior for cluster sizes beyond N≈12 well. Our obtained critical size at room temperature is of the order of the experimental estimation.
71.30.+h Metal-insulator transitions and other electronic transitions
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 36 (12 September 2007)
Received 22 April 2007, in final form 18 July 2007
Published 10 August 2007
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