Related papers: Graphene nanoflakes - structural and electronic pr…
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…
Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…
We have performed an ab initio investigation of the energetic stability, and the electronic properties of transition metals (TMs = Mn, Fe, Co, and Ru) adsorbed on graphene upon the presence of grain boundaries (GBs). Our results reveal an…
We demonstrate theoretically that hydrogenation and annealing applied to nanoscale carbon structures play a crucial role in determining the final shape of the system. In particular, graphene flakes characterized by the linear and…
The effect of graphene flakes on the strength of Ni-graphene composites is investigated using molecular dynamics simulation. Rather than introducing flakes as flat structures into the Ni matrix, as it is common in available studies, we…
We investigate dissipative nonlinear dynamics in graphene-based active metamaterials composed of randomly dispersed graphene nano-flakes embedded within an externally pumped gain medium. We observe that graphene saturable nonlinearity…
Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the…
Gas molecules trapped between graphene and various substrates in the form of bubbles are observed experimentally. The study of these bubbles is useful in determining the elastic and mechanical properties of graphene, adhesion energy between…
An application of quantum size carbon structures--graphenes as electrodes of supercapacitors is studied. A fundamental limit of energy and power density arising from quantum nature of objects due to singularity in graphene density of states…
We studied the electronic and the structural properties of amino acids (alanine, glycine, and histidine) attached to graphene oxide (GO) by peptide bonding, via plane wave pseudopotential total-energy calculations within the local spin…
We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic…
We present some computational simulations of graphene-based nanoribbons with a number of half-twists varying from 0 to 4 and two types of defects obtained by removing a single carbon atom from two different sites. Optimized geometries are…
The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…
Using first-principles density-functional theory, we study the electronic structure of multilayer graphene nanoribbons as a function of the ribbon width and the external electric field, applied perpendicular to the ribbon layers. We…
Due to its exceptionally outstanding electrical, mechanical and thermal properties, graphene is being explored for a wide array of applications and has attracted enormous academic and industrial interest. Graphene and its derivatives have…
We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene, carried out within the density functional theory framework,…
The development of electronic devices based on the functionalization of (nano)cellulose platforms relies upon an atomistic understanding of the structural, and electronic properties of the combined system, cellulose/functional element. In…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…