相关论文: Using molecular dynamics to investigate the drivin…
We have used low-energy electron diffraction and microscopy to compare the growth of graphene on hydrogen-free Ge(111) and Ge(110) from an atomic carbon flux. Growth on Ge(110) leads to significantly better rotational alignment of graphene…
Graphene outstanding properties created a huge interest in the condensed matter community and unprecedented fundings at the international scale in the hope of application developments. Recently, there have been several reports of incomplete…
The growing interest in carbon-based spintronics has stimulated a number of recent theoretical studies on the RKKY interaction in graphene, based on which the energetically favourable alignment between magnetic moments embedded in this…
A method was developed to calculate the free energy of 2D materials on substrates and was demonstrated by the system of graphene and {\gamma}-graphyne on copper substrate. The method works at least 3 orders faster than state-of-the-art…
The ultra-low kinetic friction F_k of 2D structurally superlubric interfaces, connected with the fast motion of the incommensurate moir\'e pattern, is often invoked for its linear increase with velocity v_0 and area A, but never seriously…
The unique electronic properties of graphene offer the possibility that it could replace silicon when microelectronics evolves to nanoelectronics. Graphene grown epitaxially on silicon carbide is particularly attractive in this regard…
Predicting the shape of grain boundaries is essential to control results of the growth of large graphene crystals. A global energy minimum search predicting the most stable final structure contradicts experimental observations. Here we…
We show that the two molecular mechanics models, the stick-spiral and the beam models, predict considerably different mechanical properties of materials based on energy equivalence. The difference between the two models is independent of…
Origami morphing, obtained with patches of piecewise smooth isometries separated by straight fold lines, is an exquisite art that has already received considerable attention in the mathematics and mechanics literature. Curved fold lines,…
One of the most important developments in condensed matter physics in recent years has been the discovery and characterization of graphene. A two-dimensional layer of Carbon arranged in a hexagonal lattice, graphene exhibits many…
Meyer et al (2007) found that free-standing graphene sheets, just one atom thick, display spontaneous ripples. The ripples are of order 2-20 {\AA} high and 20-200 {\AA} wide. The sheets in which they appear are only one atom thick, and…
Analysis of the strain-induced pseudomagnetic fields (PMFs) generated in graphene nanobulges under three different substrate scenarios shows that, in addition to the shape, the graphene-substrate interaction can crucially determine the…
Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that replacing graphene…
Transmission electron microscopy (TEM) and scanning TEM (STEM) are indispensable tools for materials characterization. However, during a typical (S)TEM experiment, the sample is subject to a number of effects that can change its atomic…
Friction is a ubiquitous phenomenon that greatly affects our everyday lives and is responsible for large amounts of energy loss in industrialised societies. Layered materials such as graphene have interesting frictional properties and are…
Kirigami, the Japanese art of paper cutting, has recently enabled the design of stretchable mechanical metamaterials that can be easily realized by embedding arrays of periodic cuts into an elastic sheet. Here, we exploit kirigami…
We give the results of density functional calculations for graphene with a widely varying fluorine adsorptions. We give a systematic analysis of the adsorption energies, lattice constants, bulk modulus, bandgap openings, and magnetic…
The wettability of monolayer and multilayer graphene remains a topic of longstanding debate. Here, we combined first-principles molecular dynamics simulations accelerated with the atomic cluster expansion machine learning interatomic…
Folding mechanisms are zero elastic energy motions essential to the deployment of origami, linkages, reconfigurable metamaterials and robotic structures. In this paper, we determine the fate of folding mechanisms when such structures are…
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…