相关论文: Efficient structural relaxation of polycrystalline…

We propose here a first-principles, parameter free, real space method for the study of disordered extended defects in solids. We shall illustrate the power of the technique with an application to graphene sheets with randomly placed…

This review on graphene, a one atom thick, two-dimensional sheet of carbon atoms, starts with a general description of the graphene electronic structure as well as a basic experimental toolkit for identifying and handling this material.…

2D crystals, such as graphene, exhibit the higher strength and stiffness of any other known man-made or natural material. So far, this assertion has been primarily based on modelling predictions and on bending experiments in combination…

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…

Graphene is an atomically thin metallic membrane capable of sustaining reversible strain and offers a tempting prospect of controlling its optoelectronic properties via strain. Graphenes exceptional mechanical flexibility and tensile…

Monolayer graphene is an example of materials with multi-valley electronic structure. In such materials, the valley index is being considered as an information carrier. Consequently, relaxation mechanisms leading to loss of valley…

Graphene oxide (GO) materials are widely studied, and yet their atomic-scale structures remain to be fully understood. Here we show that the chemical and configurational space of GO can be rapidly explored by advanced machine-learning…

We study inelastic energy relaxation in graphene for low energies to find out how electrons scatter with acoustic phonons and other electrons. By coupling the graphene to superconductors, we create a strong dependence of the measured…

Pristine monocrystalline graphene is claimed to be the strongest material known with remarkable mechanical and electrical properties. However, graphene made with scalable fabrication techniques is polycrystalline and contains inherent…

This paper introduces a new structural phase field crystal (PFC) type model that expands the PFC methodology to a wider class of structurally complex crystal structures than previously possible. Specifically, our new approach allows for…

Bilayer graphene has been a subject of intense study in recent years. We extend a structural phase field crystal method to include an external potential from adjacent layer(s), which is generated by the corresponding phase field and changes…

In this study, we investigate both experimentally and computationally the molecular interactions of two distinct polymers with graphene. Our experimental findings indicate that the use of a polymer mixture reduces the transfer induced…

We describe and demonstrate the potential of a new and very efficient method for simulating certain classes of modified gravity theories, such as the widely studied $f(R)$ gravity models. High resolution simulations for such models are…

Graphene - a monolayer of carbon atoms densely packed into a hexagonal lattice - has one of the strongest possible atomic bonds and can be viewed as a robust atomic-scale scaffold, to which other chemical species can be attached without…

Graphene oxide can be used as a precursor to graphene but the quality of graphene flakes is highly heterogeneous. Scanning-Raman-Microscopy (SRM) is used to characterize films of graphene derived from flakes of graphene oxide with an almost…

We demonstrate the high stability of simulated graphene hyperbolic pseudospheres under large externally imposed deformations and high temperature annealing. Hyperbolic pseudospheres are produced in a two-step Molecular Dynamics simulation…

We run molecular dynamics simulations of folded graphene sheets and present a procedure to measure the sliding friction in these systems based on the rate of decay of a damped-harmonic oscillator. This procedure allowed us to study the…

Practical applications of graphene require a reliable high-throughput method of graphene identification and quality control, which can be used for large-scale substrates and wafers. We have proposed and experimentally tested a fast and…

Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…

We use a quantum-dynamical model to investigate the optical response of graphene under low excitation power. Ultrafast carrier relaxation processes, which play an important role for understanding the optical response of graphene, are…