Abstract
We explore the possibility of formation of endohedral complexes of Agn atoms (n=1-9) inside C-60 molecule using density functional theory and molecular dynamics. The obtained results reveal that Agn (n=8) atoms can form stable complexes with the C60 molecule. Encapsulation of large number of Ag-n atoms (n>8) make C-60 cage instable, showing distortion of cage. Binding energy/atom increases with the number of Ag atoms up to n=4, after that it increases. Ionization potential decreases till n=4 and then increases, electron affinity increases till n=4 and then shows oscillatory nature as a function of Ag atoms inside the cage. Homo - Lumo gap shows no systematic pattern. Our results agreed well with the data available.