Quantum mechanical study of atomic hydrogen interaction with a fluorinated boron-substituted coronene radical

Zhang, Hong, Smith, Sean C., Nanbu, Shinkoh and Nakamura, Hiroki (2009). Quantum mechanical study of atomic hydrogen interaction with a fluorinated boron-substituted coronene radical. In: International Conference on Nanoscience and Nanotechnology, Melbourne, Australia, (144209 -1-144209-8). 25-29 February 2008. doi:10.1088/0953-8984/21/14/144209


Author Zhang, Hong
Smith, Sean C.
Nanbu, Shinkoh
Nakamura, Hiroki
Title of paper Quantum mechanical study of atomic hydrogen interaction with a fluorinated boron-substituted coronene radical
Conference name International Conference on Nanoscience and Nanotechnology
Conference location Melbourne, Australia
Conference dates 25-29 February 2008
Journal name Journal of Physics: Condensed Matter   Check publisher's open access policy
Place of Publication Bristol, United Kingdom
Publisher Institute of Physics Publishing
Publication Year 2009
Year available 2009
Sub-type Fully published paper
DOI 10.1088/0953-8984/21/14/144209
ISSN 0953-8984
1361-648X
Volume 21
Issue 14
Start page 144209 -1
End page 144209-8
Total pages 8
Collection year 2010
Language eng
Formatted Abstract/Summary
In this work we study the transmission of atomic hydrogen across a fluorinated boron-substituted coronene radical (C19H12BF6) 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.
Subjects C1
Keyword Wall carbon nanotubes
Density-functional theory
Curve crossing problems
Gaussian-basis sets
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Article number 144209

 
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Created: Thu, 22 Apr 2010, 14:37:56 EST by Sharon Paterson on behalf of Aust Institute for Bioengineering & Nanotechnology