科研之友
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摘要
The binding energy, dissociation energy, ionization potentials, electron affinities, gap and stability of small Al (n) Pt (n = 1-15) clusters, in comparison with pure aluminum clusters have been systematically investigated by means of density functional calculations at the B3LYP level. The growth patten for Al (n) Pt clusters is that the Pt atom substituted the surface atom of the Al (n + 1) clusters for n < 13. Starting from n = 13, the Pt atom completely falls into the center of the Al-frame. The Pt atom substituted the center atom of the Al (n + 1) clusters to form the Pt-encapsulated Aln geometries for n > 13. We also find that the impurity Pt atom causes local structural distortion due to different atomic radii and different bonding characteristics. The clusters with total atom numbers of 2, 7, and 11 exhibit high stability.
