Finite-length models of carbon nanotubes based on Clar sextet theory.
Finite-length models of metallic and semiconducting carbon nanotubes (CNTs) based on Clar sextet theory of aromatic systems are proposed. For metallic CNTs, the electronic properties of finite-length models converge monotonically to the values expected for quasi-monodimensional metallic systems. For semiconducting CNTs, the use of finite-length models as proposed in this work leads to a fast convergence of the electronic properties to the values expected for the corresponding infinite-length nanotube.
Baldoni
M
M
Department of Chemistry, ISTM-CNR and UdR INSTM, University of Perugia, 06123 Perugia, Italy.
Sgamellotti
A
A
Mercuri
F
F