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The electronic energy gap and total dipole moment of chemically functionalized hexagonal and triangular graphene quantum dots are investigated by the density functional theory. It has been found that the energy gap can be efficiently tuned…
Density functional theory calculations are performed on phosphorene quantum dots having different shapes and edge terminations to investigate their structure stability, electronic properties, and gas sensing ability. All the selected…
We use density functional theory to determine the equilibrium shape of graphene flakes, through the calculation of the edge orientation dependence of the edge energy and edge stress of graphene nanoribbons. The edge energy is a nearly…
We investigate theoretically the magnetic levels and optical properties of zigzag- and armchair-edged hexagonal graphene quantum dots (GQDs) utilizing the tight-binding method. A new bound edge state at zero energy appears for the zigzag…
We present the results of ab-initio density functional theory based calculations of the stability and reconstruction of zigzag edges in triangular graphene quantum dots. We show that, while the reconstructed pentagon-heptagon zigzag edge…
We present a theory of electronic properties of gated triangular graphene quantum dots with zigzag edges as a function of size and carrier density. We focus on electronic correlations, spin and geometrical effects using a combination of…
The electronic shell structure of triangular, hexagonal and round graphene quantum dots (flakes) near the Fermi level has been studied using a tight-binding method. The results show that close to the Fermi level the shell structure of a…
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…
Graphene is a nonmagnetic semimetal and cannot be directly used as electronic or spintronic devices. We demonstrate that graphene quantum dots (GQDs) can exhibit strong edge magnetism and tunable energy gaps due to the presence of localized…
Systematic tight-binding investigations of the electronic spectra (as a function of the magnetic field) are presented for trigonal graphene nanoflakes with reconstructed zigzag edges, where a succession of pentagons and heptagons, that is…
We study the electronic and magnetic properties of multilayer quantum dots (MQDs) of graphite in the nearest-neighbor approximation of tight-binding model. We calculate the electronic density of states and orbital susceptibility of the…
The electronic shell and supershell structure of triangular graphene quantum dots has been studied using density functional and tight-binding methods. The density functional calculations demonstrate that the electronic structure close to…
The electronic properties of a triaxially strained hexagonal graphene flake with either armchair or zig-zag edges are investigated using molecular dynamics simulations and tight-binding calculations. We found that: i) the pseudo-magnetic…
We study quantum dots defined by external potentials within finite flakes of bilayer graphene using the tight-binding approach. We find that in the limit of large flakes containing zigzag edges the dot-localized energy levels appear within…
We investigate edge properties of a gapful rectangular graphene quantum dot in a staggered potential. In such a system gap states with discrete and closely spaced energy levels exist that are spatially located on the left or right zigzag…
We investigate the ground-state properties of triangular graphene nanoflakes with zigzag edge configurations. The description of zero-dimensional nanostructures requires accurate many-body techniques since the widely used density-functional…
With the help of the recently developed SIESTA-PEXSI method [J. Phys.: Condens. Matter \textbf{26}, 305503 (2014)], we perform Kohn-Sham density functional theory (DFT) calculations to study the stability and electronic structure of…
We present a novel comprehensive first-principles theoretical study of the electronic properties and relative stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes considered include hydroxyl, carboxyl, ether, and…
The electric-field effect on the electronic and magnetic properties of triangular and hexagonal graphene quantum rings with zigzag edge termination is investigated by means of the single-band tight-binding Hamiltonian and the mean-field…
We analyze the single particle states at the edges of disordered graphene quantum dots. We show that generic graphene quantum dots support a number of edge states proportional to circumference of the dot over the lattice constant. Our…