Structural and electronic properties of full range of ternary PtmAunAgl (m + n+l = 5, 6 and 7) clusters: a density functional theory investigation.

Density functional theory calculations have been carried out on ternary Pt_mAu_nAg_l clusters of low nuclearity (m + n+l = 5, 6 and 7). Various properties including average bond distance, binding energy, mixing energy, ionisation potential, electron affinity, HOMO–LUMO gap and fragmental channel, are reported for the optimised structures. The variations of the calculated properties of the Pt_mAu_nAg_l clusters as a function of concentrations (i.e. all m-, n-, and l-values) are displayed by ternary diagrams. The geometric, energetic and electronic properties are sensitive to the composition and size of Pt_mAu_nAg_l clusters. [ABSTRACT FROM AUTHOR]