The chemical doping of monolayer and bilayer graphene with aluminium, silicon,
phosphorus and sulfur was investigated. Si-doped graphene has the lowest formation …

Herein, we investigate the structural, electronic and mechanical properties of zigzag
graphene nanoribbons in the presence of stress by applying density functional theory within …

We present an ab initio DFT/GGA study on the structural and electronic distortions of
modified graphene by the creation of vacancies, the inclusion of boron atoms, and the …

Herein, we investigate bilayer graphene doped with second-row atoms using the LDA, M06-
L, and VDW-DF functionals. For 2–3 at.% or lower Al and P dopings the structure with a short …

We investigated the electronic properties of coaxial carbon nanotube–boron nitride
nanotube hybrid system under the influence of external electric field. Although the clear …

This chapter provides information on various carbon allotropes and in-depth details of
structural, electronic, and chemical properties of graphene, fullerenes, and single-walled …

Herein, we perform a comparative investigation on the reactivity of pristine and lithium
doped monolayer and bilayer graphene. To study the addition of free radicals and 1, 3 …

Herein, we systematically studied the electronic, optical, and mechanical properties of a
hydrogenated (6, 0) single-walled carbon nanotube [(6, 0) h-SWCNT] under applied uniaxial …

The covalent functionalization of graphene with nitrene radicals has been investigated
employing first principles calculations. Perfect graphene is very reactive against nitrene …

We investigated the influence of different orientations of Stone–Wales defects on the
structural and electronic properties of DWBNNT. Upon introducing Stone–Wales defects to …