Related papers: Vibrational properties of nanographene
We report energy estimated to dissociate a C-C bond of a graphene sheet to form nanoribbons of armchair and zigzag configurations using first principles calculations. For the ground state energy calculations, the configurations considered…
Newly synthesized nanostructures of graphene appear as a promising breeding ground for new technology. Therefore, it is important to identify the role played by the boundary conditions in their electronic features. In this contribution we…
Serving as a new two-dimensional plasmonic material, graphene has stimulated an intensive study of its optical properties which benefit from the unique electronic band structure of the underlying honeycomb lattice of carbon atoms. In…
We investigate the local electron temperature distribution in carbon nano-ribbon (CNR) and graphene junctions subject to an applied thermal gradient. Using a realistic model of a scanning thermal microscope, we predict quantum temperature…
The graphene membrane irradiated by weak activating alternative electric field in terahertz range was considered. The quantum approach based on the time-dependent density matrix method was used. The exact solution was obtained for graphene…
We investigate the ground-state properties of triangular graphene nanoflakes with zigzag edge configurations. The description of zero-dimensional nanostructures requires accurate many-body techniques since the widely used density-functional…
Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the self-scrolling process of two nanoribbons interacting with a…
The interaction between carbon nanostructures like quantum dots and radiation can generate different effects inside the nanomaterial, with the use of computational methods such effects can be predicted and optimize the material allowing a…
Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the self-scrolling process of two nanoribbons interacting with a…
The nonlinear frequencies of pre-stressed graphene-based structures, such as flat graphene sheets and carbon nanotubes, are calculated. These structures are modeled with a nonlinear hyperelastic shell model. The model is calibrated with…
The coupling of geometrical and electronic properties is a promising venue to engineer conduction properties in graphene. Confinement added to strain allows for interplay of different transport mechanisms with potential device applications.…
Twisted bilayer graphene (TBG) develops large moir\'e patterns at small twist angles with flat energy bands hosting domes of superconductivity. The large system size and intricate band structure have however hampered investigations into the…
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…
Various types of topological defects in graphene are considered in the framework of the continuum model for long-wavelength electronic excitations, which is based on the Dirac--Weyl equation. The condition for the electronic wave function…
Graphene nanoribbon folds with single and double closed edges are studied using density functional theory methods. Van der Waals dispersive interactions are included via semi-empirical pairwise optimized potential. The geometrical phases of…
We describe a mechanism that explains the formation of hydrocarbons and hydrocarbyls from hydrogenated graphene/graphite; hard C-C bonds are weakened and broken by the synergistic effect of chemisorbed hydrogen and high temperature…
Temperature constraints are highly desirable in the experimental setup when seeking the synthesis of new carbon structures. Fluctuations of the Dirac field result in temperature-dependent corrections to the Helfrich-Canham formulation,…
The electron-phonon matrix element for edge states of carbon nanotubes and graphene at zigzag edges is calculated for obtaining renormalized energy dispersion of the edge states. Self-energy correction by electron-phonon interaction…
It is shown using the method of molecular dynamics that the motion of carbon nanoparticles (rectangular graphene flakes, spherical fullerenes of size $L<10$ nm) on the surface of a thermalized graphene sheet lying on a flat substrate can be…
Recent experiments indicate room-temperature ferromagnetism in graphite-like materials. This paper offers multiple spin state analysis applied to asymmetric graphene molecule to find out mechanism of ferromagnetic nature. First principle…