Theory Study on the Geometric Structures and Electronic Properties of Pt_nN^0,±(n=1-5) Clusters

Abstract:

The geometric structures of Pt_NN^0,± clusters are optimized by the B3LYP/LANL2DZ method of density function theory, the ground state structures are obtained, and the electronic structure are studied. The results show: the N atoms gain the charge when the clusters are formed, but some Pt atoms gain the charge and other Pt atoms lose the charge. N atom and Pt atom have internal heterozygous, and the spd hybridized between Pt atoms and N atoms are increasing with cluster s’ sizes.

• Periodical: Advanced Materials Research (Volumes 516-517)
• Pages: 1889-1892
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.516-517.1889
• Online since: May 2012
• Authors: Xiu Rong Zhang, Lin Yin, Wei Jun Li, Hui Shuai Tang
• Keywords: Electronic Properties, Geometric Structure, Pt_nN^{0 ±}(n=1-5) Clusters

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