We present a detailed analysis of the effects of uniaxial and biaxial strain on the frequencies
of the G mode of monolayer graphene, using first principles calculations. Our results allow …

We study the electronic structure of superlattices consisting of graphene and hexagonal
boron nitride slabs, using ab initio density functional theory. We find that the system favors a …

The incorporation of stiff nano-additives (such as graphene) into a relatively soft polymer
material (such as epoxy) usually leads to an improvement in elastic properties (ie, Young's …

We study the oxidation of monovacancies in graphene by oxygen molecules using first
principles calculations. In particular, we address the local magnetic moments which develop …

We investigate the structure, chemical bonding, electronic properties, and magnetic
behavior of a three-dimensional graphitic network in aba and aaa stacking with intercalated …

The interaction of small molecules (CCl4, CS2, H2O, and acetone) with single-layer
graphene (SLG) has been studied under steady-state conditions using infrared multiple …

Buckled graphene produced by the halogen based etching of 6H-SiC provides a new route
for the functionalization of the graphene surface. This surface provides an important new …

In this thesis, we theoretically investigate catalysis, molecular transport, and molecular
sensing on nanocarbon supporting materials. First, we use ab-initio quantum chemistry …