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Enumeration of conjugated circuits in nanotubes
István Lukovits1, Dusanka Janezic
1Chemical Research Center, H-1525 Budapest, P.O.B. 17, Hungary. lukovits@chemres.hu
Journal of Chemical Information and Computer Sciences
|March 23, 2004
Abstract:
The resonance energy of (1,1)n "armchair" carbon nanotubes and (n,n)1 nanoribbons was determined by enumerating the conjugated circuits (CC) and the Kekulé structures. The lower indices denote the number of hexagon layers. It was found that the resonance energy per carbon atom is equal to 0.160 eV in (1,1)n tubes and 0.142 eV in (n,n)1 tubes.