We investigate the combined influence of structural defects and uniaxial longitudinal strain on the electronic transport properties of armchair graphene nanoribbons using the numerical approach based on the semiempirical tight-binding model, the Landauer formalism, and the recursion method for Green functions. We calculate the conductance of graphene nanoribbons in the quantum coherent regime w...

We studied experimentally and theoretically the electronic local density of states (LDOS) near single step edges at the surface of exfoliated graphite. In scanning tunneling microscopy measurements, we observed the ( √ 3 × √ 3)R30◦ and honeycomb superstructures both extending over 3−4 nm either from the zigzag or armchair edge. Calculations based on a density-functional derived nonorthogonal ti...

Based on a tight-binding model and a recursive Green's function technique, spin-depentent ballistic transport through tinny graphene sheets (flakes) is studied. The main interest is focussed on: electrical conductivity, giant magnetoresistance (GMR) and shot noise. It is shown that when graphene flakes are sandwiched between two ferromagnetic electrodes, the resulting GMR coefficient may be qui...

A. V. Rozhkov,1,2 S. Savel’ev,2,3 and Franco Nori2,4 1Institute for Theoretical and Applied Electrodynamics, Russian Academy of Sciences, 125412, Moscow, Russia 2Advanced Science Institute, The Institute of Physical and Chemical Research (RIKEN), Wako-shi, Saitama, 351-0198, Japan 3Department of Physics, Loughborough University, Loughborough LE11 3TU, United Kingdom 4Department of Physics, Cent...

The study of topological indices - graph invariants that can be used for describing and predicting physicochemical or pharmacological properties of organic compounds - is currently one of the most active research fields in chemical graph theory. In this paper we study the Schultz index and find a relation with the Wiener index of the armchair polyhex nanotubes TUV C(6)[2p; q]. An exact expressi...

Carbon nanotubes (CNTs) are known to have a wide range of applications in various fields discipline. In this research, the ability metallic armchair (5, 5) CNT detect acetaldehyde (C2 H4 O) was investigated using first-principles density functional theory (DFT) as implemented Quantum ESPRESSO with Generalized Gradient Approximation (GGA). Accordingly, it found that C2 O preserved behavior CNT. ...

in this study, kinetics and mechanism of the sulfur dioxide adsorption on the single-walled carbon nanotubes (cnt) are investigated. three single-walled carbon nanotubes, including the armchair (6,6), chiral (6,5) and zigzag (6,0) cnts were chosen as the models and the different orientations of so2 molecule relative to the cnt axis were considered. the b3lyp functional within the 6-31g(d) basis...