相关论文: Density functional theory analysis of flexural mod…

The ability to perform first-principles calculations of electronic and vibrational properties of two-dimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present…

Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the…

Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…

We study circular nanomechanical graphene resonators by means of continuum elasticity theory, treating them as membranes. We derive dynamic equations for the flexural mode amplitudes. Due to geometrical nonlinearity these can be modeled by…

The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…

Single-layer graphene is so flexible that its flexural mode (also called the ZA mode, bending mode, or out-of-plane transverse acoustic mode) is important for its thermal and mechanical properties. Accordingly, this review focuses on…

Room temperature simulations of graphene have been performed as a function of the mechanical tension of the layer. Finite-size effects are accurately reproduced by an acoustic dispersion law for the out-of-plane vibrations that, in the…

We study the effect exerted by the electrons on the flexural phonons in graphene, accounting for the attractive interaction created by the exchange of electron-hole excitations. Combining the self-consistent computation of the phonon…

In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…

We study the vibrational properties of graphene under combined shear and uniaxial tensile strain using density-functional perturbation theory. Shear strain always causes rippling instabilities with strain-dependent direction and wavelength;…

Despite many of the applications of graphene rely on its uneven stiffness and high thermal conductivity, the mechanical properties of graphene, and in general of all 2D materials, are still elusive. The harmonic theory predicts a quadratic…

With use of simulated friction force microscopy, we study the effect of varying temperature on the frictional properties of suspended graphene. In contrast with the theory of thermally activated friction on the surfaces of three-dimensional…

Graphene is the stiffest material known so far but, due to its one-atom thickness, it is also very bendable. Consequently, free-standing graphene exhibit ripples that has major effects on its elastic properties. Here we will summarize three…

Graphene monolayer grown by Si evaporation from the 0001 surface of SiC displays a moir\'e pattern of corrugation whose structure is ambiguous: different measurements and theoretical studies show either protruding bumps surrounded by…

Graphene foams have recently attracted a great deal of interest for their possible use in technological applications, such as electrochemical storage devices, wearable electronics, and chemical sensing. In this work, we present…

We study thermal fluctuations of a free-standing bilayer graphene subject to vanishing external tension. Within a phenomenological theory, the system is described as a stack of two continuum crystalline membranes, characterized by finite…

Two-dimensional materials have unusual phonon structures due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport in such materials, conventional…

We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…

A two-dimensional (2D) dislocation continuum theory is being introduced. The present theory adds elastic rotation, dislocation density, and background stress to the classical energy density of elasticity. This theory contains four material…

Density functional theory for a simple model of dendrimers is proposed. The theory is based on fundamental measure theory which accounts for the hard-sphere repulsion of the segments and on the Wertheim first-order perturbation theory for…