, Volume 24, Issue 4, pp 945-958
Date: 04 Jun 2013

Theoretical Studies of the Electronic Structures and Spectrum Properties of Pt n Ni m (n + m = 7, n, m ≠ 0) Clusters

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We studied Pt n Ni m (n + m = 7, n, m ≠ 0) clusters within the framework of the density functional theory (B3LYP) at the LANL2DZ level. The calculated results show that the Fermi levels are determined by the number of Pt atoms, which gain electrons from Ni atoms. Meanwhile, multifarious orbital hybridization is found in the frontier molecular orbital, and the more platinum or nickel atoms, the smaller energy gap it has. Moreover, the calculated IR and Raman spectrum indicates the aromatic character, which is vital for transitional metal clusters.