Computer simulation of argon cluster inside a single-walled carbon nanotube

Atomically detailed standard molecular dynamics simulation has been performed to study dynamics and structure properties of argon clusters (Ar110, Ar280, Ar250) adsorbed inside single-walled carbon nanotubes (SWNT). The adsorption potential have been constructed as a sum of two-body interactions between the cluster atoms and SWNT atoms. We have found no liquid-like phase in all studied cases—(10,10), (15,15) and (20,0) SWNT. Movements of the argon atoms are found to be well localized in the whole range of temperatures in which the cluster retains its integrity, except of the (20,0) nanotube case, where the movements of atoms belonging to the innermost layer have been observed. The radial distribution function and the vibrational modes of the argon atoms belonging to different layers of the cluster are analyzed. q 2004 Elsevier B.V. All rights reserved.