Electronic band structure evolution as a carbon sheet rolls up to a SWCNT and a SWCNT closes to a torus, by using extended SSH model

We relate the electronic band structure to parameters characterizing geometry and, by varying these parameters, we obtain the continuous evolution of the electronic band structure of a carbon sheet to that of a SWCNT and to that of a torus, in the framework of the extended SSH model. As well, we evaluate the bond distortions. The calculated electronic properties clearly confirm the literature on other tight-binding approximations. Finally, we break the constraint into two parts and reexamine the electronic band structures and the bond distortions. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004