Investigation of the dynamic characteristics of gas phase ninagm (n + m = 147,309,561) core-shell nanoalloys with simulation procedures

Nanostructures are of practical and scientific significance from the viewpoint of understanding fundamental electrical, magnetic, optical, catalytic, thermal and mechanical properties of nanoscale materials. In the case of applications in optics and catalysis, core-shell nanoparticles can be of great interest. In this study, we have investigated weakly miscible Ag-Ni core-shell nanoclusters for N=147,309, 561 atoms. In the study of NinAgm (n + m = 147,309,561) nanoalloys, Gupta potential energy function was used in interatomic interactions. Geometry optimization of nanoalloys was obtained by Monte Carlo simulation method using Basin Hopping algorithm. The melting dynamics of nanoalloys with global minimum optimizations are investigated by Molecular Dynamic simulation.The melting transitions analyzed by means of caloric curve and lindemann analysis. The structural changes have been observed for some compositions of Ag-Ni clusters before melting transition. The transition from mackay icosahedra to anti-mackay icosahedra have also been observed at external shell of clusters. Melting of the shell is characterised both by its disordering and by the enhanced mobility of Ag atoms, while Ni atoms are still keeping their icosahedral structure.