【摘 要】
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Structure and related properties of various Au32-nPdn(n=1,2,4,6)clusters have been investigatedusing density functional theory(DFT).Relative energy values indicate that Pd atom prefers tosubstitute in
【机 构】
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School of Material and Chemistry Science,Shanxi Normal University,Linfen 041004,R. P. China
论文部分内容阅读
Structure and related properties of various Au32-nPdn(n=1,2,4,6)clusters have been investigatedusing density functional theory(DFT).Relative energy values indicate that Pd atom prefers tosubstitute inside sites of Au32(C2)1 clusters.Natural population analysis(NPA)shows that theelectrons transfer from Au atom to Pd atom,the charge heterogeneity is related to the location ofatoms and increases with the increasing number of Pd atom.The partial density of states(PDOS)reveals that Pd-4d orbitals contribute prominently at the vicinity of Fermi level with the increasingnumber of Pd atom.This qualitatively explains the promoting role that Pd plays in the Pd catalyticreaction.2,3 The optical absorption peak obtained by the first-principles TDDFT approach isred-shifted and becomes less intense between 275 and 400 nm,but shows a prominent absorptionintensification in the range of 400 and 800 nm as the concentration of palladium increases.
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