Density-functional study of palladium-doped small gold clusters
作者： B. R. Sahu , Ge Maofa , Leonard Kleinman
DOI: 10.1103/PHYSREVB.67.115420
关键词: Doping 、 Generalized gradient 、 Formalism (philosophy of mathematics) 、 Materials science 、 Palladium 、 Atomic physics 、 Pseudopotential 、 Electronic structure
摘要: We have performed plane-wave pseudopotential calculations based on density-functional formalism with the generalized gradient approximation to study atomic and electronic structure of neutral charged palladium-doped gold clusters ${\mathrm{Au}}_{n}\mathrm{Pd}$ $(n=1,4).$ observe odd-even oscillations in highest occupied lowest unoccupied molecular-orbital gaps electron affinities, latter conformity recent photoemission experiments Koyasu et. al. The stability these are discussed.
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