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 PtmAunAgl 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 PtmAunAgl 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 PtmAunAgl clusters. [GRAPHICS] .