Bucky-corn: van der Waals composite of carbon nanotube coated by fullerenes

Abstract

ABSTRACTCan a C60 layer cover a surface of single-wall carbon nanotube (SWCNT) forming an exohedral pure-carbon hybrid with only van der Waals interactions? The aim of the present paper is to address this question and to demonstrate that the fullerene shell layer in such a bucky-corn structure can be stable. Theoretical study of the structure, stability and electronic properties of bucky-corn hybrids is reported for the shell of C60 and C70 molecules on an individual SWCNT, C60 dimers on an individual SWCNT as well as C60 molecules on SWNT bundles. The geometry and total energies of the bucky-corn hybrids were calculated by the molecular dynamics method, while the density functional theory method was used to simulate the electronic band structures.