The Wiener index of a graph G is defined as W(G) = 1/2∑{x,y}⊆V(G)d(x,y), where V(G) is the set of all vertices of G and for x,y ∈ V(G), d(x,y) denotes the length of a minimal path between x and y. In this paper, we first report our recent results on computing Wiener, PI and Balaban indices of some nanotubes and nanotori. Next, the PI and Szeged indices of a new type of nanostar dendrimers are c...

The rates of electron scattering via phonons in the armchair single-wall carbon nanotubes were calculated by using the improved scattering theory within the tight-binding approximation. Therefore, the problem connected with the discrepancy of the scattering rates calculated in the framework of the classical scattering theory and ones predicted by experimental data was clarified. Then these resu...

The electronic properties of carbon nanotubes (NTs) in a uniform transverse field are investigated within a single orbital tight-binding (TB) model. For doped nanotubes, the dielectric function is found to depend not only on symmetry of the tube, but also on radius and Fermi level position. Band gap opening/closing is predicted for zigzag tubes, while it is found that armchair tubes always rema...

A method based on density functional theory calculations is proposed for the preparation of chiral controlled single walled carbon nanotubes (SWCNTs) by tailoring the edges of bilayered graphene nanoribbons (GNRs). We find that armchair edged bi-layered GNRs are highly stable and need to be compressed to overcome the energy barrier to form zigzag SWCNTs, while the zigzag edged bi-layered GNRs a...

stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (cnts) complexes in water were studied using density functional theory (dft) calculations. two attachments namely the sidewall- and tip-attachments are considered for the model constructions. calculations of the total electronic energy (et) and ...

Carbon nanoribbons (CNRs) have been recently experimentally and theoretically investigated for different device applications due to their unique electronic properties. In this work, we present a theoretical study of the electronic structure, e.g. bandgap and density of states, of armchair carbon nanoribbons, using both, simple analytical solutions and numerical solutions based on a πorbital tig...