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Magnetic carbon nanostructures are currently under scrutiny for a wide spectrum of applications. Here, we theoretically investigate armchair graphene nanoribbons patterned with asymmetric edge extensions consisting of laterally fused…
The transport coefficients of dense polymeric fluids are approximately calculated from the microscopic intermolecular forces. The following finite molecular weight effects are discussed within the Polymer-Mode-Coupling theory (PMC) and…
Intrinsic ripples with various configurations and sizes were reported to affect the physical and chemical properties of 2D materials. By performing molecular dynamics simulations and theoretical analysis, we use two geometric models of the…
The influence of carrier density on magnetism in a zigzag graphene nanoribbon is studied in a $\pi$-orbital Hubbard-model mean-field approximation. Departures from half-filling alter the magnetism, leading to states with charge density…
Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density…
Graphene nanoribbons are one-dimensional stripes of graphene with width- and edge-structure-dependent electronic properties. They can be synthesized bottom-up in solution to obtain precise ribbon geometries. Here we investigate the optical…
Using molecular dynamics(MD) simulations, we study thermal transport in graphene nanoribbons (GNR) subjected to uniform uniaxial and nonuniform strain fields. We predict significant thermal rectification (over 70%) in a rectangular armchair…
Man-made artificial graphene has attracted significant attention in the past few years due to the possibilities to construct designer Dirac fermions with unexpected topological properties and applications in nanoelectronics. Here we use a…
We investigate the low-lying excitation spectrum and ground-state properties of narrow graphene nanoribbons with zigzag edge configurations. Nanoribbons of comparable widths have been synthesized very recently [P. Ruffieux, \emph{et al.}…
Magnetic graphene nanoribbons (GNRs) have become promising candidates for future applications, including quantum technologies. Here, we characterize magnetic states hosted by chiral graphene nanoribbons (chGNRs). The substitution of a…
We develop a perturbative approach for calculating, within the quasistatic approximation, the shift of surface resonances in response to a deformation of a dielectric volume. Our strategy is based on the conversion of the homogeneous system…
The complete theory of electrical conductivity of graphene at arbitrary temperature is developed with taken into account mass-gap parameter and chemical potential. Both the in-plane and out-of-plane conductivities of graphene are expressed…
Small organic molecules are thought to provide building blocks for the formation of complex interstellar polycyclic aromatic hydrocarbons (PAHs). However, the underlying chemical mechanisms remain unclear, particularly concerning the role…
First-principles calculations of the effect of carbon coverage on the atomic, electronic and magnetic structure of nickel and iron substrates demonstrate insignificant changes in the interatomic distances and magnetic moments on the atoms…
We consider the orbital magnetic properties of non-interacting charge carriers in graphene-based nanostructures in the low-energy regime. The magnetic response of such systems results both, frombulk contributions and from confinement…
In order to explain room-temperature ferromagnetism of graphite-like materials, this paper offers a new magnetic counting rule of radical carbon zigzag edge nano graphene. Multiple spin state analysis based on a density function theory…
We characterize the transport properties of functionalized graphene nanoribbons using extensive first-principles calculations based on density functional theory (DFT) that encompass both monovalent and divalent ligands, hydrogenated defects…
Thermal properties in the metal/graphene (Gr) systems are analyzed by using an atomistic phonon transport model based on Landauer formalism and first-principles calculations. The specific structures under investigation include chemisorbed…
The coherent electron transport along zigzag and metallic armchair graphene nanoribbons in the presence of one or two vacancies is investigated. Having in mind atomic scale tunability of the conductance fingerprints, the primary focus is on…
In this paper we describe a graphene p-n junction created by chemical doping. We find that chemical doping does not reduce mobility in contrast to top-gating. The preparation technique has been developed from systematic studies about…