Aguilera-Granja, F and Vega, A and Rogan, J and García, G (2007) Metallic behavior of Pd atomic clusters. Nanotechnology, 18 (36). p. 365706. ISSN 09574484
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Official URL: http://dx.doi.org/10.1088/0957-4484/18/36/365706
We 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 N12 well. Our obtained critical size at room temperature is of the order of the experimental estimation.
|Subjects:||Physical Science > Nano objects|
|Deposited By:||M T V|
|Deposited On:||09 Nov 2009 14:18|
|Last Modified:||09 Nov 2009 14:18|
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