Abstract
Using density functional theory an attempt has been made to explore the possibility of trapping Cu and Ag clusters inside C-60. We found that a maximum of 9 Cu atoms and 8 Ag atoms can be encapsulated in a C-60 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 C-60 molecule. Mulliken charge analysis shows a charge transfer from metal atoms to the cage. Indeed the physical properties of C-60 are modified with doping. (C) 2015 Elsevier B.V. All rights reserved.