The presence of defects in graphene has an essential influence on its physical and chemical
properties. The formation, behaviour and healing of defects are determined by energetic …

Holey or porous graphene, a structural derivative of graphene, has attracted immense
attention due to its unique properties and potential applications in different branches of …

We have applied dispersion corrected density functional theory to gauge the reactivity of the
most common defects found in graphene. Specifically, we investigated single vacancies …

The Na-ion batteries as a low-cost alternative to the Li-ion batteries have attracted
considerable attention. The unique properties of bilayer graphene make it attractive for the …

Here analytical Fukui functions based on density functional theory are applied to investigate
the redox reactivity of pristine and defected graphene lattices. A carbon H-terminated …

Graphene has been extensively applied in composite materials due to its high thermal
conductivity. Multi-layered graphene has great potential in the construction of a continuous …

Rechargeable aluminum-ion batteries draw attention in the energy storage system because
of their massive gravimetric and volumetric capacities at low cost due to high abundance of …

Solid-state carbon materials, such as graphite and graphene, are at the forefront of materials
research because of their unique electronic, vibrational, and mechanical properties, leading …

In the present study, we calculated the electronic and spectral properties of the one-and two-
dimensional carbon and boron nitride materials composed of four-, six-and eight-membered …

Carbon fiber composites have gained attention as a structural material because of their high
strength-to-weight ratio, and understanding the effect of defects on reactivity and mechanical …