Related papers: Topological mechanochemistry of graphene
Basing on the molecular theory of graphene, the influence of the chemical modification of edge atoms of a graphene sheet is studied in terms of mechanochemical reactions. The mechanical behavior of graphene is shown to be not only highly…
The quantum-mechanochemical-reaction-coordinate simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene. The simulations disclosed atomically matched peculiarities that accompany the…
The chapter is devoted to chemical uniqueness of graphene. In view of molecular theory, the latter is a consequence of benzenoid packing of carbon atoms, based on three neighbors to each carbon atom leaving the atom fourth valence electron…
Topological defects (e.g. pentagons, heptagons and pentagon-heptagon pairs) have been widely observed in large scale graphene and have been recognized to play important roles in tailoring the mechanical and physical properties of…
The structures, cohesive energies and HOMO-LUMO gaps of graphene nanoflakes and corresponding polycyclic aromatic hydrocarbons for a large variety of size and topology are investigated at the density functional based tight-binding level.…
We study the graphene lattice with a curvature effect. The action depicting multilayers of graphene is portrayed in curved spacetime and effective Dirac equation scopes the curvature effect. The magnetic field is responsible for the…
Graphene's intrinsically corrugated and wrinkled topology fundamentally influences its electronic, mechanical, and chemical properties. Experimental techniques allow the manipulation of pristine graphene and the controlled production of…
The formation of graphen-nanotube composites addresses a few basic problems. First, both partners are good donors and acceptors of electrons, which significantly complicates the intermolecular interaction between them leading to a two-well…
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…
The response of a nanographene sheet to external stresses is considered in terms of a mechanochemical reaction. The quantum chemical realization of the approach is based on a coordinate-of-reaction concept for the purpose of introducing a…
We evaluate the optical reflectivity for a uniaxially strained graphene single layer between a SiO2 substrate and air. A tight binding model for the band dispersion of graphene is employed. As a function of the strain modulus and direction,…
Graphene/MoS2 heterostructures are formed by combining the nanosheets of graphene and monolayer MoS2. The electronic features of both constituent monolayers are rather well-preserved in the resultant heterostructure due to the weak van der…
Graphene, the 2D form of carbon, has excellent mechanical, electrical and thermal properties and a variety of potential applications including NEMS, protective coatings, transparent electrodes in display devices and biological applications.…
Graphene and carbon nanotubes have extraordinary mechanical and electronic properties. Intrinsic line defects such as local non-hexagonal reconstructions or grain boundaries, however, significantly reduce the tensile strength, but feature…
Molecular-crystalline duality of graphene ensures a tight alliance of its physical and chemical natures, each of which is unique in its own way. The paper examines the physical-chemical harmony and/or confrontation in terms of the molecular…
We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the GNR edge have considerable…
The influence of a topological defect in graphene on the ground state of electronic quasiparticle excitations is studied in the framework of the long-wavelength continuum model originating in the tight-binding approximation for the nearest…
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…
We perform classic molecular dynamics simulations to comparatively investigate the mechanical properties of single-layer MoS2 and a graphene/MoS2/graphene heterostructure under uniaxial tension. We show that the lattice mismatch between…
Isotopic effects are relevant to understand several properties of solids, and have been thoroughly analyzed along the years. These effects may depend on the dimensionality of the considered solid. Here we assess their magnitude for…