title: Quantum mechanical study of atomic hydrogen interaction with a fluorinated boron-substituted coronene radical.
abstract: In this work we study the transmission of atomic hydrogen across a fluorinated boron-substituted coronene radical (C(19)H(12)BF(6)) as a model for partially fluorinated and boron-doped nanotubes or fullerenes. Complete active space self-consistent field (CASSCF) and multi-reference configuration interaction (MRCI) methods are employed to calculate the potential energy surfaces for both ground and excited electronic states, and one-dimensional R-matrix propagation is utilized to investigate the transmission/reflection dynamics of atomic hydrogen, through the central six-member ring of the fluorinated boron-substituted coronene radical. The quantum scattering includes resonance effects as well as non-adiabatic transitions between the ground and excited electronic states. Within the sudden approximation, both centre and off-centre approach trajectories have been investigated. Implications for atomic hydrogen encapsulation by carbon nanotube and fullerene are discussed.
authors.affiliation: Centre for Computational Molecular Science, AIBN Building (#75), The University of Queensland, Qld 4072, Brisbane, Australia. Research Institute for Information Technology, Kyushu University, 6-10-1 Hakozaki, Higashi-ku, Fukuoka 812-8581, Japan.
authors.forename: Hong
authors.initials: H
authors.lastname: Zhang
authors.forename: Sean C
authors.initials: SC
authors.lastname: Smith
authors.forename: Shinkoh
authors.initials: S
authors.lastname: Nanbu
authors.forename: Hiroki
authors.initials: H
authors.lastname: Nakamura