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

ABSTRACT

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.

GRAPHICAL ABSTRACT

KEYWORDS:

• DFT
• Pt-Au-Ag
• ternary clusters
• electronic structure

Additional information

Funding

This work was supported by the Program for Science & Technology Innovation Talents in Universities of Henan Province: [grant number 15HASTIT004]; Scientific Research Fund of Henan University of Science and Technology: [grant number 2015QN012]; National Natural Science Foundation of China: [grant numbers 21603060,U1504213].