Properties of small carbon clusters inside the C60 fullerene

Abstract

We present the results of an atomic-scale simulation of the confinement of small carbon clusters inside icosahedral C60 fullerene. We carefully investigate the incorporation of various clusters into C60 including chains, rings, and double ring configurations, and have analyzed both the energetics and the resulting geometries. The calculations have been performed employing the density-functional-based tight-binding methodology within the self-consistent charge representation. We find that certain carbon cluster configurations that are unstable as free molecules become stabilized inside C60. By adding single atoms into random positions inside the fullerene shell we establish an upper limit for the filling of C60 with carbon. When the number of atoms inside the fullerene exceeds ten we observe bonding to the surrounding shell and, hence, a gradual transition of the fullerene towards an sp3 rich but locally disordered carbon system.