Pristine graphene has been considered one of the most promising materials because of its
excellent physical and chemical properties. However, various defects in graphene produced …

Graphene, a single two-dimensional sheet of carbon atoms with an arrangement mimicking
the honeycomb hexagonal architecture, has captured immense interest of the scientific …

Spintronics holds the promise for future information technologies. Devices based on
manipulation of spin are most likely to replace the current silicon complementary metal …

Graphene, an sp2 hybridized single sheet of carbon atoms organized in a honeycomb
lattice, is a zero band gap semiconductor or semimetal. This emerging material has been the …

The experimental realization of two-dimensional materials such as graphene, silicene and
germanene has attracted incredible interest ranging from understanding their physical …

The first principles calculations have been performed based on self-consistent charge
density functional tight-binding in order to examine the electronic properties of graphene …

Using our recently suggested concept of a quasi-molecule (“tile”) and, in the case of the
planarity here at stake, its generalization to larger than tetratomics, we explain why carbon …

The shielding tensor in 13C nuclear magnetic resonance (NMR) offers important information
about the structural aspects of carbon materials from a local point of view. Not only the …

Using density functional calculations we have investigated the local spin moment formation
and lattice deformation in graphene when an isolated vacancy is created. We predict two …

Density functional theory (DFT) is widely used to study defects in monolayer graphene with a
view to applications ranging from water filtration to electronics to investigations of radiation …