收稿日期: 2008-05-15
修回日期: 2008-06-02
网络出版日期: 2009-03-15
基金资助
国家985基金课题(9850290013)资助
BO molecule adsorbed on platinum clusters: A density functional investigation
Received date: 2008-05-15
Revised date: 2008-06-02
Online published: 2009-03-15
刘丽 , 刘付轶 , 韩聚广 , 盛六四 . 硼氧小分子在铂团簇表面吸附的密度泛函研究[J]. 中国科学院大学学报, 2009 , 26(2) : 194 -202 . DOI: 10.7523/j.issn.2095-6134.2009.2.007
Platinum clusters adsorbed the BO molecule are investigated systematically by using the hybrid density functional approach (B3LYP). Geometries, stabilities, and electronic structures of Pt<em>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
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