相关论文: Thermo-electromechanical effects in relaxed shape …

Thermal properties of graphene display peculiar characteristics associated to the two-dimensional nature of this crystalline membrane. These properties can be changed and tuned in the presence of applied stresses, both tensile and…

Finite-temperature properties of graphene monolayers under tensile stress have been studied by path-integral molecular dynamics (PIMD) simulations. This method allows one to consider the quantization of vibrational modes in these…

We consider plane junctions with graphene electrodes, which are formed by a single-level system ("molecule") placed between the edges of two single-layer graphene half planes. We calculate the edge Green functions of the electrodes and the…

Using molecular dynamics simulations in a planar graphene sheet, we investigate the temperature dependence of its mechanical behavior under uniaxial tensile stress applied either along the armchair or the zigzag direction. Stress-strain…

The effect of strain in graphene is usually modeled by a pseudo-magnetic vector potential which is, however, derived in the limit of small strain. In realistic cases deviations are expected in view of graphene's very high strain tolerance,…

In this report, we present Raman spectroscopy investigation of the thermal stability and dynamics of graphene edges. It was found that graphene edges (both armchair and zigzag) are not stable and undergo modifications even at temperature as…

It is known that zigzag graphene edge is able to support edge states: there is a non-dispersive single-electron band localized near the zigzag edge. However, it is generally believed that no edge states exist near the armchair edge. In this…

The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…

We have performed first-principles calculations of graphene edge stresses, which display two interesting quantum manifestations absent from the classical interpretation: the armchair edge stress oscillates with a nanoribbon width, and the…

We investigate theoretically the magnetic levels and optical properties of zigzag- and armchair-edged hexagonal graphene quantum dots (GQDs) utilizing the tight-binding method. A new bound edge state at zero energy appears for the zigzag…

Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…

Thermoelectric properties of finite graphene nanoribbons (GNRs) coupled to metallic electrodes are theoretically studied in the framework of tight-binding model and Green's function approach. When the zigzag sides are coupled to the…

We present simple models to describe the in-plane and the out-of-plane lattice relaxation in twisted bilayer and symmetrically twisted trilayer graphene. Analytical results and series expansions show that for twist angles {\theta} > 1…

The electronic properties of a triaxially strained hexagonal graphene flake with either armchair or zig-zag edges are investigated using molecular dynamics simulations and tight-binding calculations. We found that: i) the pseudo-magnetic…

We use density functional theory to determine the equilibrium shape of graphene flakes, through the calculation of the edge orientation dependence of the edge energy and edge stress of graphene nanoribbons. The edge energy is a nearly…

Among many remarkable qualities of graphene, its electronic properties attract particular interest due to a massless chiral character of charge carriers, which leads to such unusual phenomena as metallic conductivity in the limit of no…

Upon cooling, branched line defects develop in epitaxial graphene grown at high temperature on Pt(111) and Ir(111). Using atomically resolved scanning tunneling microscopy we demonstrate that these defects are wrinkles in the graphene…

In twisted bilayer graphene, a unified understanding of the mechanisms governing temperature-dependent electronic spectra and thermodynamic properties remains controversial despite extensive theoretical efforts. Here, we present a…

We study the electronic and topological properties of fully relaxed twisted bilayer (TBG) and double bilayer (TDBG) graphene under perpendicular pressure. An approach has been proposed to obtain the equilibrium in-plane structural…

We report a molecular dynamics study on the tensile mechanics of graphene as gradually rotating the tensile direction from armchair to zigzag direction, covering the complete range of chiral directions which has never been explored so far.…