相关论文: Designing all-graphene nanojunctions by covalent f…
The correlation of odd electrons in graphene turns out to be significant so that the species should be attributed to correlated ones. This finding profoundly influences the computational strategy addressing it to multireference…
We report an experimental investigation of the edge effect on the room-temperature transport in graphene nanoribbon and graphene sheet (both single-layer and bilayer). By measuring the resistance scaling behaviors at both low and high…
Here we present an overview of recent fundamental studies on the nature of the interaction between individual metal atoms and metal clusters and the conjugated surfaces of graphene and carbon nanotube with a particular focus on the…
Zigzag edges of graphene nanostructures host localized electronic states that are predicted to be spin-polarized. However, these edge states are highly susceptible to edge roughness and interaction with a supporting substrate, complicating…
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 full potential density functional theory calculations we have investigated the structural and electronic properties of graphene and some other graphene-like materials, viz., monolayer of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. We…
In this article we discuss confinement of electrons in graphene via smooth magnetic fields which are finite everywhere on the plane. We shall consider two types of magnetic fields leading to systems which are conditionally exactly solvable…
Flexoelectricity phenomenon is the response of electric polarization to an applied strain gradient and is developed as a consequence of crystal symmetry in all materials. In this study, we show that the presence of strain gradient in…
Interfacial thermal transport between graphene and water plays a critical role in a wide range of thermal and energy applications. Although chemical functionalization can significantly enhance graphene-water interfacial thermal conductance,…
Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through…
The electronic properties of graphene decorated with Ni, Co, Cu and Zn adatoms is studied with the density functional theory approach. Within the analysis the spin-orbit interaction is taken into account. We focus on the case when the…
Based on first-principles calculations we predict that periodically repeated junctions of armchair graphene nanoribbons of different widths form superlattice structures. In these superlattice heterostructures the width and the energy gap…
In this work, we investigate thermoelectric properties of junctions consisting of two partially overlapped graphene sheets coupled to each other in the cross-plane direction. It is shown that because of the weak van-der Waals interactions…
We investigate the electronic and magnetic properties of graphene channels ($2$--$4$~nm wide) embedded within fluorographene, focusing on two distinct interfaces: the fully fluorinated $\alpha$ interface and the half-fluorinated $\beta$…
We demonstrate that free graphene sheet edges can curl back on themselves,reconstructing as nanotubes. This results in lower formation energies than any other non-functionalised edge structure reported to date in the literature. We…
Graphene is intrinsically non-flat and corrugates randomly. Since the corrugating physics of atomically-thin graphene is strongly tied to its electronics properties, randomly corrugating morphology of graphene poses significant challenge to…
Based on atomistic simulations, the nonlinear elastic properties of monolayer graphene nanoribbons under quasistatic uniaxial tension are predicted, emphasizing the effect of edge structures (armchair and zigzag, without and with hydrogen…
We perform first-principles calculations of electron transport across a nickel-graphene interface. Four different geometries are considered, where the contact area, graphene and nickel surface orientations and the passivation of the…
Using first-principles calculations, we explore the possibility of functionalized graphene as high performance two-dimensional spintronics device. Graphene functionalized with O on one side and H on the other side in the chair conformation…
Many are the ways of engineering the band gap of nanoribbons including application of stress, electric field and functionalization of the edges. In this article, we investigate separately the effects of these methods on armchair graphene…