First-principle study of atomic hydrogen interaction with a fluorinated corannulene radical

Zhang, Hong, Smith, Sean C., Nanbu, Shinkoh and Nakamura, Hiroki (2010) First-principle study of atomic hydrogen interaction with a fluorinated corannulene radical. Australian Journal of Chemistry, 63 3: 371-378. doi:10.1071/CH09442


Author Zhang, Hong
Smith, Sean C.
Nanbu, Shinkoh
Nakamura, Hiroki
Title First-principle study of atomic hydrogen interaction with a fluorinated corannulene radical
Journal name Australian Journal of Chemistry   Check publisher's open access policy
ISSN 0004-9425
1445-0038
Publication date 2010-03
Sub-type Article (original research)
DOI 10.1071/CH09442
Volume 63
Issue 3
Start page 371
End page 378
Total pages 8
Place of publication Collingwood, Vic., Australia
Publisher CSIRO Publishing
Collection year 2011
Language eng
Formatted abstract
In this work, we study fluorination effects on atomic hydrogen interactions with the fluorinated corannulene radical (C15H10F 5), which was built as a model for a partially fluorinated nanotube (or fullerene). Complete active space self-consistent field and multi-reference configuration interaction methods are employed to calculate the potential energy surfaces for both ground and excited electronic states, and the R-matrix quantum dynamics method is used to investigate the atomic hydrogen transmission and reflection dynamics through the five-membered ring in the fluorinated corannulene radical, which includes resonance effects as well as non-adiabatic transitions between the ground and excited electronic states. We also investigate hydrogen adsorptions at two sites in the middle five-membered ring, namely, on top of a carbon atom and in the middle of a carboncarbon bond. We found that on carbon-top site, the adsorption is almost barrierless, whereas in the middle bond site, there is a barrier to hydrogen adsorption. © 2010 CSIRO.
Keyword Wall carbon nanotubes
C-60 fullerene
A-carbon
Bond sites
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2011 Collection
Centre for Theoretical and Computational Molecular Science - Publications
 
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Created: Sun, 11 Apr 2010, 00:09:13 EST