Document Detail

The average local ionization energy as a tool for identifying reactive sites on defect-containing model graphene systems.
MedLine Citation:
PMID:  23197325     Owner:  NLM     Status:  Publisher    
In a continuing effort to further explore the use of the average local ionization energy [Formula: see text] as a computational tool, we have investigated how well [Formula: see text] computed on molecular surfaces serves as a predictive tool for identifying the sites of the more reactive electrons in several nonplanar defect-containing model graphene systems, each containing one or more pentagons. They include corannulene (C(20)H(10)), two inverse Stone-Thrower-Wales defect-containing structures C(26)H(12) and C(42)H(16), and a nanotube cap model C(22)H(6), whose end is formed by three fused pentagons. Coronene (C(24)H(12)) has been included as a reference planar defect-free graphene model. We have optimized the structures of these systems as well as several monohydrogenated derivatives at the B3PW91/6-31G* level, and have computed their [Formula: see text] on molecular surfaces corresponding to the 0.001 au, 0.003 au and 0.005 au contours of the electronic density. We find that (1) the convex sides of the interior carbons of the nonplanar models are more reactive than the concave sides, and (2) the magnitudes of the lowest [Formula: see text] surface minima (the [Formula: see text]) correlate well with the interaction energies for hydrogenation at these sites. These [Formula: see text] values decrease in magnitude as the nonplanarity of the site increases, consistent with earlier studies. A practical benefit of the use of [Formula: see text] is that a single calculation suffices to characterize the numerous sites on a large molecular system, such as graphene and defect-containing graphene models.
Jane S Murray; Zenaida Peralta-Inga Shields; Pat Lane; Laura Macaveiu; Felipe A Bulat
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-11-30
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-11-30     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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