相关论文: Atomistic potential for graphene and other sp$^2$ …
The superior mechanical properties and low density of carbon nanostructures make them promising ballistic protection materials, stimulating investigations on their high-strain-rate behavior. Recent experiments and simulations revealed…
Patterning graphene into various mesoscopic devices such as nanoribbons, quantum dots, etc. by lithographic techniques has enabled the guiding and manipulation of graphene's Dirac-type charge carriers. Graphene, with well-defined strain…
We present a trajectory-resolved framework for charge transport in graphene and related two-dimensional carbon systems beyond the ideal ballistic and fully coherent limits. Transport is described by kinetic Monte Carlo hopping on a…
The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of {\gamma}-graphyne by performing…
Using density functional theory (DFT), Hartree-Fock, exact diagonalization, and numerical renormalization group methods we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and…
A multi-scale approach for the theoretical description of deformed phosphorene is presented. This approach combines a valence-force model to relate macroscopic strain to microscopic displacements of atoms and a tight-binding model with…
Recently, TersoffCG, a coarse grain potential for graphene based on Tersoff potential, has been developed. In this work, we explore this potential, applying it to the case study of a single wall carbon nanotube. We performed a series of…
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…
In order to understand the relation of strain and material properties, both a microscopic model connecting a given strain to the displacement of atoms, and a macroscopic model relating applied stress to induced strain, are required.…
An existing hyperelastic membrane model for graphene calibrated from ab-initio data (Kumar and Parks, 2014) is adapted to curvilinear coordinates and extended to a rotation-free shell formulation based on isogeometric finite elements.…
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient hydrogen storage enables sustainable energy solutions in…
Owing to its array of unique properties, graphene is a promising material for a wide variety of applications. Being two-dimensional, the properties of graphene are also easily tuned via proximity to other materials. In this work, we…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…
The thermal properties of graphitic ribbon are investigated based on Brenner's empirical potential. The reliability and usefulness of the empirical potential to address the thermal properties of covalent-bonded carbon nanostructures are…
Using a tight-binding atomistic simulation, we simulate the recent atomic-force microscopy experiments probing the slipperiness of graphene flakes made slide against a graphite surface. Compared to previous theoretical models, where the…
The response of fullerenes and carbon nanotubes is investigated by representing each carbon atom by its atomic polarizability. The polarization of each carbon atom produces an induced dipole that is the result of the interaction with a…
We show how the magneto-phonon resonance, particularly pronounced in sp2 carbon allotropes, can be used as a tool to probe the band structure of multilayer graphene specimens. Even when electronic excitations cannot be directly observed,…
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.…
The out-of-plane fluctuations of carbon atoms in a graphene sheet have been studied by means of classical molecular dynamic simulations with an empirical force-field as a function of temperature. The Fourier analysis of the out-of-plane…