Related papers: Electronic structure of disordered graphene with G…
A great efficacy of molecular quantum chemistry applied to basic graphene problems has been recently demonstrated by the authors when studying the formation of peculiar composites between carbon nanotubes and graphene as well as considering…
Despite the enormous interest in the properties of graphene and the potential of graphene nanostructures in electronic applications, the study of quantum confined states in atomically well-defined graphene nanostructures remains an…
We establish a local Harnack inequality in a neighborhood of an indecomposable singular point of a stationary integral varifold. Extending the method of Gr\"uter and Widman \cite{gruter1982green}, we construct the Green function on a…
A theoretical study of the electronic properties of nanodisks and nanocones is presented within the framework of a tight-binding scheme. The electronic densities of states and absorption coefficients are calculated for such structures with…
The recent experimental observations of designer Dirac Fermions and topological phases in molecular graphene are addressed theoretically. Using scattering theory we calculate the electronic structure of finite lattices of scattering centers…
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…
We present a computationally efficient method to incorporate density-functional theory into the calculation of reflectivity in low-energy electron microscopy. The reflectivity is determined by matching plane waves representing the electron…
We study theoretically electron interference in a Mach--Zehnder-like geometry formed by four zigzag graphene nanoribbons (ZGNRs) arranged in parallel pairs, one on top of the other, such that they form intersection angles of 60$^\circ$.…
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…
In this paper we study the electronic properties of carbon nanocones with one and two nappes, with pentagonal and heptagonal defects in their lattices. We use the continuum model, which is based on a Dirac-like Hamiltonian with the…
We implement a bottom-up multiscale approach for the modeling of defect localization in $C_{6n^2}H_{6n}$ islands, i.e. graphene quantum dots with a hexagonal symmetry, by means of density functional and semiempirical approaches. Using the…
In this work we present a theoretical study of transport properties of a double crossbar junction composed by segments of graphene ribbons with different widths forming a graphene quantum dot structure. The systems are described by a…
Spectroscopic and optical properties of nanosystems and point defects are discussed within the framework of Green's function methods. We use an approach based on evaluating the self-energy in the so-called GW approximation and solving the…
We study the effect of the curved ripples observed in the free standing graphene samples on the electronic structure of the system. We model the ripples as smooth curved bumps and compute the Green's function of the Dirac fermions in the…
In nanoscale, motion operation of a nano-objective is usually realized by displacement load, which put forwards high requirement for ductility of material. Since pristine graphene has low ductility, once the stretching strain exceeds its…
A combination of ab initio simulations and linear-scaling Green's functions techniques is used to analyze the transport properties of long (up to one micron) carbon nanotubes with realistic disorder. The energetics and the influence of…
Experimental advances allow for the inclusion of multiple probes to measure the transport properties of a sample surface. We develop a theory of dual-probe scanning tunnelling microscopy using a Green's Function formalism, and apply it to…
Defects in the lattice are of primal importance to tune graphene chemical, thermal and electronic properties. Electron-beam irradiation is an easy method to induce defects in graphene following pre-designed patterns, but no systematic study…
Two-dimensional graphene, carbon nanotubes and graphene nanoribbons represent a novel class of low dimensional materials that could serve as building blocks for future carbon-based nanoelectronics. Although these systems share a similar…
Graphene nanoribbons show exciting electronic properties related to the exotic nature of the charge carriers and to local confinement as well as atomic-scale structural details. The local work function provides evidence for such structural,…