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.


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 Paper Type Fully Published Paper
Conference name International Conference on Nanoscience and Nanotechnology
DOI 10.1088/0953-8984/21/14/144209
Conference location Melbourne, Australia
Conference dates 25-29 February 2008
Journal name Journal of Physics: Condensed Matter  (ERA 2012 Listed)    (ERA 2010 Rank A)   Check publisher's open access policy
Place published Bristol, United Kingdom
Publisher Institute of Physics Publishing
Publication date 2009
Year available 2009
Volume number 21
Issue number 14
ISSN 0953-8984
1361-648X
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

Document type: Conference Paper
Sub-type: Fully Published Paper
Collections: 2010 Higher Education Research Data Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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Created: Thu, 22 Apr 2010, 14:37:56 EST by Sharon Paterson on behalf of Aust Institute for Bioengineering & Nanotechnology