Address correspondence to guoj@ufl .edu ABSTRACT We present a semi-analytical model incorporating the effects of edge bond relaxation, the third nearest neighbor interactions, and edge scattering in graphene nanoribbon fi eld-effect transistors (GNRFETs) with armchair-edge GNR (AGNR) channels. Unlike carbon nanotubes (CNTs) which do not have edges, the existence of edges in the AGNRs has a sign...

Disorder effects on density of states and electronic conduction in metallic carbon nanotubes are analyzed by a tight binding model with Gaussian bond disorder. Metallic armchair and zigzag nanotubes are considered. We obtain a conductance which becomes smaller by the factor of the inverse of a few from that of the clean nanotube. This decrease mainly comes from lattice fluctuations of the width...

MC simulations of a set of zigzag ((9,0)-(14,0)) and armchair ((6,6)-(10,10)) carbon nanotubes immersed in water have been carried out in an NpT-ensemble (512 water molecules, p=1 bar, T=298 K). Intermolecular interactions were described by BMW potential according to which, besides the well-known linear water dimer bifurcated and inverted water dimers are metastable. In all cases, it was found ...

We calculate the long-range perturbation to the electronic charge density of carbon nanotubes (CNTs) as a result of the physisorption of a water molecule. We find that the dominant effect is a charge redistribution in the CNT due to polarisation caused by the dipole moment of the water molecule. The charge redistribution is found to occur over a length-scale greater than 30 Å, highlighting the ...

We present a joint theory-experiment study investigating the excitonic absorption of spiropyran-functionalized carbon nanotubes. The functionalization is promising for engineering switches on a molecular level, since spiropyrans can be reversibly switched between two different conformations, inducing a distinguishable and measurable change of optical transition energies in the substrate nanotub...

Abstract Topological indices of nanotubes are numerical descriptors that are derived from graph of chemical compounds. Such indices based on the distances in graph are widely used for establishing relationships between the structure of nanotubes and their physico-chemical properties. The Szeged index is obtained as a bond additive quantity where bond contributions are given as the product of th...

Nanotubes are one of the most promising functional materials in nanotechnology. Silicon nanotubes (SiNTs) have been experimentally validated; they are unique puckered nanotubular structures unlike carbon nanotubes (CNTs). Although the electronic and optical properties of SiNTs have been previously studied, their structure-related capability for electron transport has not been investigated. Here...

We investigate the band-gap modiication by collapsing deformation in C, BN, and BC3 nanotubes through rst-principles pseudopotential calculations. Semiconductor-metal transitions occur when zigzag C and armchair BC3 nanotubes undergo collapsing deformation, while in zigzag BN tubes, a variation of band gaps from 5 to 2 eV is found. On the other hand, the band gaps of armchair BN and zigzag BC3 ...

Abstract In engineering—especially in mechanics, lightweight engineering, aerospace electrical engineering as well bioengineering—there is a desire of developing materials enabling an excellent performance with respect to mechanical, thermal, and properties. One the most promising are carbon nanotubes (CNTs), they show mechanical To improve understanding behavior, i.e., charge distribution sing...