title: Heat-induced transformation of nanodiamond into a tube-shaped fullerene: a molecular dynamics simulation.
abstract: Heat-induced structural transformation in nanodiamond of diameter approximately 1.4 nm is investigated by tight-binding molecular dynamics simulations using the environment-dependent tight-binding carbon potential. The nanodiamond is found to transform into a tube-shaped fullerene via annealing. Three interesting mechanisms for promoting inner carbon atoms of the nanodiamond into the surface carbon atoms of the tubular structure are observed. The "flow-out" mechanism prevails at temperatures lower than 2500 K and the "direct adsorption" and "push-out" mechanisms are observed at higher temperatures.
authors.affiliation: School of Materials Science and Engineering and Inter-university Semiconductor Research Center (ISRC), Seoul National University, Seoul 151-742, Korea.
authors.forename: Gun-Do
authors.initials: GD
authors.lastname: Lee
authors.forename: C Z
authors.initials: CZ
authors.lastname: Wang
authors.forename: Jaejun
authors.initials: J
authors.lastname: Yu
authors.forename: Euijoon
authors.initials: E
authors.lastname: Yoon
authors.forename: K M
authors.initials: KM
authors.lastname: Ho