Electronic properties of hydrogenated porous Graphene based nanoribbons: A density functional theory study

Electronic Properties of Hydrogen Adsorption on the Silicon- Substituted C20 Fullerenes: A Density Functional Theory Calculations

The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...

Nano-Scale Corrugations in Graphene: A Density Functional Theory Study of Structure, Electronic Properties and Hydrogenation

Graphene rippled at the nanoscale level is gathering attention for advanced applications, especially in the field of nanoelectronics and hydrogen storage. Convexity enhanced reactivity toward H was demonstrated on naturally corrugated graphene grown by Si evaporation on SiC, which makes this system a platform for fundamental studies on the effects of rippling. In this work, we report a density ...

Electronic transport properties of graphene nanoribbons

We will present brief overview on the electronic and transport properties of graphene nanoribbons focusing on the effect of edge shapes and impurity scattering. The low-energy electronic states of graphene have two non-equivalent massless Dirac spectrum. The relative distance between these two Dirac points in the momentum space and edge states due to the existence of the zigzag type graphene ed...

Electronic Properties of Deformed Graphene Nanoribbons

Electronic properties of twisted armchair graphene nanoribbons

We study the effect of twist on the electronic structure of H-terminated armchair graphene nanoribbons, for both relaxed and unrelaxed unit cell size. We investigate the band gap change as a function of the twist angle for different ribbon widths. In the case of unrelaxed unit cell size, the band gap closes for smaller twist angles as opposed to relaxed unit cell size. We calculate strain energ...

Electronic properties of armchair graphene nanoribbons

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...