Collision-induced fusion of twoC60fullerenes: Quantum chemical molecular dynamics simulations

Abstract

We characterize the collision-induced fusion reaction of buckminsterfullerenes by means of direct self-consistent-charge density-functional tight-binding molecular dynamics simulations. In agreement with experimental data, we find that the highest probability of fusion is for collisions with incident energy range of 120--140 eV. In this energy region, fusion occurs by way of the formation of hot, vibrationally excited peanut-shaped structures within 1 ps. These nanopeanuts further undergo relaxation to short carbon nanotubes and are cooling by evaporation of short carbon chains during the next 200 ps. The size of the fusion product after the evaporation agrees well with the average size of carbon clusters experimentally detected after collisions on the microsecond time scale. The average number of $s{p}^{3}$ carbons in our simulations is in an excellent correlation with experimental cross sections.