Hier finden Sie wissenschaftliche Publikationen aus den Fraunhofer-Instituten.

Extended Hückel Theory for Carbon Nanotubes: Band Structure and Transport Properties

: Zienert, A.; Schuster, J.; Gessner, T.


Journal of physical chemistry. A 117 (2013), Nr.17, S.3650-3654
ISSN: 1089-5639
Fraunhofer ENAS ()

Extended Hückel theory (EHT) is a well established method for the description of the electronic structure of molecules and solids. In this article, we present a set of extended Hückel parameters for carbon nanotubes (CNTs), obtained by fitting the ab initio band structure of the (6,0) CNT. The new parameters are highly transferable to different types of CNTs. To demonstrate the versatility of the approach, we perform self-consistent EHT-based electron transport calculations for finite length CNTs with metal electrodes.