Radiation-induced fragmentation of fullerenes

Abstract

The radiation-induced fragmentation of the fullerenes C 36 , C 60 , C 70 , and C 96 was investigated by tight-binding molecular dynamics simulations. The resulting fragment size and fragment charge distributions, averaged over large ensembles of trajectories corresponding to total ionization states up to +20e and excitation energies up to 300 eV, have been used to analyze the fragmentation statistics in terms of several derived quantities. A well-defined phase transition region is found in the total charge-excitation energy plane, which appears to be delimited by critical lines depending quadratically on the total ionization charge and linearly on the fullerene size.

Tight-binding normal mode analysis of suspended single-wall carbon nanotubes

“…Non-orthogonal tight-binding formalism. -The non-orthogonal TB parametrization of Papaconstantopoulos et al [17], which we have extensively used in several structural and vibrational studies on fullerenes [18][19][20][21], assigns a pseudo-atomic density to each atom i:…”

Tight-binding vibrational analysis of single-wall carbon nanotubes

“…We have successfully employed the non-orthogonal TB parametrization of Papaconstantopoulos et al over more than a decade in structural and vibrational studies concerning polymers of a variety of fullerenes (C 36 , C 60 , and C 70 ) [14,15], as well as in investigations of the fragmentation of various fullerenes (C 36 , C 60 , C 70 , and C 90 ) [16,17].…”

“…The electronic structure is calculated in the framework of a non-orthogonal tight-binding formalism [14,15,16,17] and the normal mode analysis of the molecular vibrations is carried out based on the eigenvalue problem of the dynamical matrix.…”