Coalescence of C60 Molecules in Fullerite by Intense Femtosecond Laser Pulses: An Ab–Initio Simulation

Abstract

ABSTRACTWe present an ab–initio molecular dynamics study of the modifications induced on fullerite by the irradiation with ultrashort very intense laser pulses. We identified the threshold for the non–thermal cage–opening of the C60 molecules which is the analogue of the laserinduced non–thermal melting observed in semiconductors and graphite. The new phase formed by the non–thermal coalescence of the C60 molecules is fluid–like and mainly formed by small chains of 2–fold coordinated carbon atoms.