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- W1969346477 abstract "Density functional calculations within the generalized gradient approximation have been used to investigate the lowest energy electronic and geometric structures of neutral, cationic, and anionic Pdn (n=1–7) clusters in the gas phase. In this study, we have examined three different spin multiplicities (M=1, 3, and 5) for different possible structural isomers of each neutral cluster. The calculated lowest energy structures of the neutral clusters are found to have multiplicities, M=1 for Pd1, Pd3, Pd5, Pd6, and Pd7, while M=3 for Pd2 and Pd4. We have also determined the lowest energy states of cationic and anionic Pdn (n=1–7) clusters, formed from the most stable neutral clusters, in three spin multiplicities (M=2, 4, and 6). Bond length, coordination number, binding energy, fragmentation energy, bond dissociation energy, ionization potential, electron affinity, chemical hardness, and electric dipole moment of the optimized clusters are compared with experimental and other theoretical results available in the literature. Based on these criteria, we predict the four-atom palladium cluster to be a magic-number cluster." @default.
- W1969346477 created "2016-06-24" @default.
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- W1969346477 date "2007-12-26" @default.
- W1969346477 modified "2023-10-08" @default.
- W1969346477 title "Stability of small Pdn (n=1–7) clusters on the basis of structural and electronic properties: A density functional approach" @default.
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- W1969346477 doi "https://doi.org/10.1063/1.2806993" @default.
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