Shape and property alteration of small silver clusters via doping by carbon: CAgn (n ⩽ 6)

A series of small carbon-doped silver clusters CAgn are studied computationally at a DFT level. Structures and stabilities are compared for a few isomers of each cluster size, with the lowest-energy systems predicted to be 3D core–shell species for n ⩾ 5. Shape alterations are tracked upon electronic excitation, ionization, and electron attachment, indicating a range from a relatively weak to a strong change. Trends in the variations of the corresponding energies, as well as in the dissociation energies for different channels, with cluster size are investigated and compared with those of pure silver counterparts. Related potential applications of such systems are discussed.