Semiempirical calculations on the electronic properties of finite-length models of carbon nanotubes based on Clar sextet theory

Francesco Mercuri (1)

1 Department of Chemistry, University of Perugia

Electronic structure calculations on carbon nanotubes (CNTs) and related materials constitute an active and challenging field of research. Computational approaches to the problem require i) the definition of consistent models of CNTs ii) calculation of the properties on such models with accurate electronic structure methods. In this work, we perform semiempirical AM1 calculations on finite-length models of CNTs based on Clar sextet theory. In particular, the use of the Accelrys Materials Studio package allows to perform both the model building and computing steps through a simple and user-friendly interface. The consistency of such an approach are demonstrated by the smooth and monotonic decrease of the highest-occupied molecular orbital (HOMO) - lowest unoccupied molecular orbital (LUMO) energy gap with length of models for metallic nanotubes and fast convergence to a finite value for models of semiconducting CNTs. As a further example of the applicability of the method outlined in this paper, the dependence of the HOMO-LUMO gap with the diameter for a series of analogous CNTs was also analysed.

Mots clés: Physical Sciences

Francesco Mercuri. Semiempirical calculations on the electronic properties of finite-length models of carbon nanotubes based on Clar sextet theory. Molecular Simulation, 2008, 34 (10-15), pp.905-908. ⟨10.1080/08927020802101726⟩. ⟨hal-00515032⟩