Alloying dichalcogenolate-protected Ag₂₁ eight-electron nanoclusters: a DFT investigation

Abstract

The isoelectronic doping of dichalcogenolato nanoclusters of the type [Ag 21 {E 2 P(OR) 2 } 12 ] + (E = S, Se) by any heteroatom belonging to groups 9–12 is systematically investigated by DFT calculations.