硼氧小分子在铂团簇表面吸附的密度泛函研究

doi:10.7523/j.issn.2095-6134.2009.2.007

摘要/Abstract

摘要：

利用杂化密度泛函B3LYP方法,研究了硼氧小分子在铂团簇的表面吸附体系,研究的物性涉及不同自旋下团簇的几何结构、稳定性、电子结构、解离能和平均原子结合能等. 计算结果表明:BO两种原子作为一个分子整体吸附于铂团簇表面,其吸附方式随团簇尺寸的变化而变化;自然布居和Mulliken布居显示,电荷由铂原子转移到BO分子整体. 此外,解离能和平均原子结合能表明四重态Pt₄BO的基态结构具有最大的相对稳定性.

关键词: 团簇, 电荷转移, 表面吸附, 稳定性

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

中图分类号:

O64.540

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.

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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