BO molecule adsorbed on platinum clusters: A density functional investigation

doi:10.7523/j.issn.2095-6134.2009.2.007

Abstract

Abstract:

Platinum clusters adsorbed the BO molecule are investigated systematically by using the hybrid density functional approach (B3LYP). Geometries, stabilities, and electronic structures of Pt_nBO clusters with different spin multiplicities are presented and discussed. The calculated results indicate that the boron and oxygen atoms are regarded as an entire molecule being adsorbed on platinum clusters, and the adsorption mode varies with the sizes of clusters. Natural populations and Mulliken populations analyses show that charges transfer from platinum atoms to the BO molecule. In addition, the calculated fragmentation energies and the averaged atomic binding energies demonstrate that the quartet Pt₄BO geometry is the most stable structure of all different sized clusters.

Key words: clusters, charge-transfer, surface adsorption, stabilities

CLC Number:

O64.540

LIU Li, LIU Fu-Yi, HAN Ju-Guang, SHENG Liu-Si. BO molecule adsorbed on platinum clusters: A density functional investigation[J]. , 2009, 26(2): 194-202.

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