The electronic properties of graphene, a two-dimensional crystal of carbon atoms, are
exceptionally novel. For instance, the low-energy quasiparticles in graphene behave as …

Graphene is a one-atom-thick layer of graphite, where low-energy electronic states are
described by the massless Dirac fermion. The orientation of the graphene edge determines …

We present a systematic density functional theory study of the electronic properties, optical
spectra, and relative thermodynamic stability of semiconducting graphene nanoribbons. We …

First-principles computations were carried out to predict the stability and magnetic and
electronic properties of MoS2 nanoribbons with either zigzag-or armchair-terminated edges …

Graphene is an important material with potential application in spintronics. Edge-modified
zigzag graphene nanoribbons (ZGNR) are investigated with density functional theory. The …

The geometries, formation energies, and electronic and magnetic properties of N-doping
defects, including single atom substitution and pyridine-and pyrrole-like substructures in …

We determine the stability, the geometry, the electronic, and magnetic structure of hydrogen-
terminated graphene-nanoribbon edges as a function of the hydrogen content of the …

Heretofore disconnected experimental observations are combined with a theoretical study to
develop a model of the chemical composition of the edges of graphene sheets in both flat …

The zigzag edge of a graphene nanoribbon possesses a unique electronic state that is near
the Fermi level and localized at the edge carbon atoms. The authors investigate the …

We present a comprehensive theoretical study of the electronic properties and relative
stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes …