DFT study of Cu and Ag clusters inside C60

•Ionization Potential decreases with the doping showing that endohedral complexes are more reactive.•Electron affinity of doped fullerene is more than that of pristine fullerene.•HOMO–LUMO gap decreases with the doping.•C60 molecule can accommodate maximum of 9 copper atoms and maximum of 8 Ag atoms, after that cage breaks.•There is a charge transfer from metal atoms to cage.

Using density functional theory an attempt has been made to explore the possibility of trapping Cu and Ag clusters inside C60. We found that a maximum of 9 Cu atoms and 8 Ag atoms can be encapsulated in a C60 molecule without distorting the cage. The parameters like BE/dopant atom, ionization potential, electron affinity, average diameter, HOMO–LUMO gap and potential barrier were calculated for both endohedral fullerenes and comparison was made with C60 molecule. Mulliken charge analysis shows a charge transfer from metal atoms to the cage. Indeed the physical properties of C60 are modified with doping.

Graphical abstractStructural and Electronic Properties of small clusters of Cun (n = 1–10) and Agn (n = 1–9) doped in fullerene molecule have been studied using DFT.Figure optionsDownload full-size imageDownload as PowerPoint slide