The effect of doping with pt impurity on ti clusters: a density functional theory study

Abstract

Transition metal nanoclusters have been greatly investigated in various areas such as catalysis, energy conversion and sensing due to their unique chemical, optical, structural, and electronic properties. Doping monometallic clusters with other metals offer the opportunity to enhance these properties. Extensive work has been done on late transition metal clusters i.e., noble and platinum metals. However, less work has been done on titanium metal clusters. The structural properties of TiN-1Pt (N = 2 – 16) clusters have been investigated using the density functional theory method with the PBEsol exchange-correlation functional. Our results showed that the binding energies for both systems decrease with cluster size N. The Ti12Pt cluster was found to be more enhanced in comparison with pure Ti revealed by the binding energy, relative stability and dissociation energy. Furthermore, binding, relative stability and dissociation energies were found to be enhanced as compared to the energies for Ti monometallic clusters.