Study Of The Structure Evolution Of (C₆₀)_N Clusters Using Lennard-Jones Atom-atom Potential

Fullerene has been a hot issue for many years, and as a typical representative, C₆₀ fullerene attracts much attention. Since its discovery, C₆₀ and its derivatives have been attracting great interests in academic and professional circles. As the initial growth stage to its crystal form, geometries of C₆₀ clusters also caused widespread concern. In this paper, based on cluster model, with considering the advantages of computer simulation, we give a systematical study of the structural evolution of C₆₀ clusters.Using Lennard-Jones atom-atom potential to describe the interaction between C₆₀ molecules in (C₆₀)_N clusters. With considering the orientation of every C₆₀ molecule,we have calculated the energy of the closed-shell (C₆₀)_N (N<2000) clusters under the five typical structural motifs of IH,FCC,HCP,DH and SC. Our results show that:1. The IH structure is the most stable one in the small size(N<20), and the HCP structure is the lowest-energy one in the medium size (5060)N cluster decreases monotonically for the four typical structures of IH,FCC,HCP and DH,but it changes irregular for the SC structure which undergoes structural reconstruction, that means the SC (C₆₀)N clusters are unstable in the size range investigated, and the lowest-energy structures of those (C₆₀)N clusters are still far from its crystal form.