Abstract
The structure, stability, electronic and magnetic properties of 13-, 33- and 55-atom Pd, Pt monometallic and bimetallic core–shell nanoparticles (BCSNPs) were investigated using the density functional theory calculations. The results showed that Pt@Pd BCSNPs with a Pd surface-shell are thermodynamically more favorable than Pd@Pt with a Pt surface-shell. Interestingly, 33-atom three-shell Pd@Pt12@Pd20 was more stable than two-shell Pt13@Pd20, while two-shell Pd13@Pt20 was more stable than three-shell Pt@Pd12@Pt20. 55-atom three-shell Pd@Pt12@Pd42 and Pt@Pd12@Pt42 were more stable than two-shell Pt13@Pd42 and Pd13@Pt42. The Pd@Pt BCSNPs with Pt surface-shell exhibited a negative charge, d-band-center upshift and high chemical activity, while the Pt@Pd BCSNPs with Pd surface-shell displayed a positive charge, d-band center downshift and low chemical activity. 13- and 55-atom NPs with Pd surface-shell displayed higher total magnetic moment than those with Pt surface-shell except Pd13@Pt20. 33-atom NPs with Pt surface-shell afforded higher total magnetic moment than those with Pd surface-shell.
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