DFT Studies on the Pdn(n=213) Clusters

Abstract

Abstract: In this paper geometry structures of Pd n(n=2-13) clusters are investigated by using density functional theory(DFT). The most stable cluster structures are in a lower symmetry due to the Jahn-Teller distortions. A variety of structures are very close in energy at the same clusters size. The mean polarizability of an atom in palladium clusters displays an oscillation behavior and the value of the odd-numbered cluster is relatively higher than that of even-size one.

Key words: Pd cluster, B3LYP, Natural electron configuration, Cohesive energy, Mean static polarizability

CLC Number:

O641

TrendMD:

LI Chun-Sen, CAO Ze-Xing, WU Wei, LIN Meng-Hai, ZHANG Qian-Er . DFT Studies on the Pd_n(n=2₁3) Clusters[J]. Chem. J. Chinese Universities, 2005, 26(1): 116.

References

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DFT Studies on the Pd_n(n=2₁3) Clusters

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