Abstract
We substituted gold atoms in fcc structured Au28 and Au36 nanoclusters with a Ag(i)SR complex and obtained AgxAu28−x and AgxAu36−x nanoclusters, respectively. The positive electrostatic potential (ESP) and dual descriptor (Δf) values were calculated for the metal cores of both nanoclusters, which indicated that the metal exchange is an electrophilic reaction.
Highlights
We substituted gold atoms in fcc structured Au28 and Au36 nanoclusters with a Ag(I)SR complex and obtained AgxAu28Àx and AgxAu36Àx nanoclusters, respectively
The positive electrostatic potential (ESP) and dual descriptor (Df) values were calculated for the metal cores of both nanoclusters, which indicated that the metal exchange is an electrophilic reaction
The single crystal X-ray diffraction results reveal that only speci c gold atoms of Au36(SR)[24] and Au28(SR)[20] (i.e., Au atoms at vertex sites in the metal core or in the motifs which are bonded with the vertex sites) can be exchanged by Ag atoms
Summary
It is worth noting that our group previously reported the crystal structure of directly synthesized AgxAu36Àx nanoclusters, which showed that the silver can only be doped on the motifs.[38] We carefully re-re ned the model by substitutional disorder rather than positional disorder; the newly obtained results (Fig. S1 and S2†) indicate that the Ag occupancy sites are similar to the model in this work. A comparison of isotropic and anisotropic doping provides an opportunity for deep understanding of the metal exchange process at the atomic level In this context, DFT calculations were carried out to nd why the Ag atoms prefer to replace the Au atoms at the vertex sites of the fcc kernel.
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