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Several experiments have recently found room-temperature ferromagnetism in graphite-like carbon based materials. This paper offers a model explaining such ferromagnetism by using an asymmetric nano-graphene. Our first typical model is…
Recent experiments indicate room-temperature ferromagnetism in graphite like materials. This paper offers an multiple spin state analysis to find out the origine of ferromagnetism in case of nano meter size graphene molecule.First principle…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
We propose a model based on density functional theory (DFT) and quantum electrodynamics (QED) to study the dynamical characteristics of graphene quantum dots (GQDs). We assume the GQD edges are saturated with hydrogen atoms, effectively…
The optical excitations of elongated graphene nanoflakes of finite length are investigated theoretically through quantum chemistry semi-empirical approaches. The spectra and the resulting dipole fields are analyzed, accounting in full…
Using a tight-binding model along with the mean-field Hubbard method, we investigate the effect of twisting angle on the magnetic properties of twisted bilayer graphene (tBLG) quantum dots (QDs) with triangular shape and zigzag edges. We…
Edge excitations of the $\nu=0$ quantum Hall state in monolayer graphene are studied within the mean-field theory with different symmetry-breaking terms. The analytical expressions for the continuum (Dirac) model wave functions are obtained…
We investigate the way that the degenerate manifold of midgap edge states in quasicircular graphene quantum dots with zig-zag boundaries supports, under free-magnetic-field conditions, strongly correlated many-body behavior analogous to the…
The electronic and transport properties of hybrid armchair zigzag nanostructures including U-shaped graphene nanoribbons and patterned nanopores structured graphene were studied using combination of density functional theory and…
Graphene nanoribbons' electronic transport properties strongly depend on the type of edge, armchair, zigzag or other, and on edge functionalization that can be used for band-gap engineering. For only partly hydrogenated edges interesting…
When an electron is confined to a triangular atomic thick layer of graphene [1-5] with zig-zag edges, its energy spectrum collapses to a shell of degenerate states at the Fermi level (Dirac point) [6-9]. The degeneracy is proportional to…
Motivated by recent advances in fabricating graphene nanostructures, we find that an electron can be trapped in Z-shaped graphene nanoconstriction with zigzag edges. The central section of the constriction operates as a single-level quantum…
The alkali-adsorbed graphene nanoribbons exhibit the feature-rich electronic and magnetic properties. From the first-principles calculations, there are only few adatom-dominated conduction bands, and the other conduction and valence bands…
We study the band structures of hybrid graphene quantum dots subject to a magnetic flux and electrostatic potential. The system is consisting of a circular single layer graphene surrounded by an infinite bilayer graphene. By solving the…
The electronic states of an electrostatically confined cylindrical graphene quantum dot and the electric transport through this device are studied theoretically within the continuum Dirac-equation approximation and compared with numerical…
Higher harmonic generation in plane graphene quantum dots initiated by intense coherent radiation is investigated, using dynamical Hartree-Fock mean-field theory. A microscopic theory describing the extreme nonlinear optical response of…
We determine, by means of density functional theory, the stability and the structure of graphene nanoribbon (GNR) edges in presence of molecules such as oxygen, water, ammonia, and carbon dioxide. As in the case of hydrogen-terminated…
The stability of graphene multivacancy systems is studied using Density Functional Theory (DFT) calculations. This work describes the evolution of the energy of formation per carbon atom for zigzag and armchair complementary figures -i.e.…
The energy spectrum and electronic density of states (DOS) of zigzag graphene nanoribbons with edges reconstructed with topological defects are investigated within the tight-binding method. In case of the Stone-Wales zz (57) edge the…
Many-body calculations of the total energy of interacting Dirac electrons in finite graphene samples exhibit joint occurrence of cusps at angular momenta corresponding to fractional fillings characteristic of formation of incompressible…