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Molecular dynamics (MD) simulations were performed to study the formation process of nanopores in a suspended graphene sheet irradiated by using energetic ions though a mask. By controlling the ion parameters including mass, energy and…

The unusual transport properties of graphene are the direct consequence of a peculiar bandstructure near the Dirac point. We determine the shape of the pi bands and their characteristic splitting, and the transition from a pure 2D to…

Using molecular dynamics simulations, we investigated an integrated bio-nano interface consisting of a \b{eta}-sheet protein stacked onto graphene. We found that the stacking assembly of the model protein on graphene could be controlled by…

Controllable synthesis of defect-free graphene is crucial for applications since the properties of graphene are highly sensitive to any deviations from the crystalline lattice. We focus here on the emerging use of liquid Cu catalysts, which…

Atoms deposited on two-dimensional (2D) electronic materials, such as graphene, can exhibit unconventional many-body correlations, not accessible in other settings. All of these are driven by van der Waals forces: between the atoms…

Graphene, the atomically-thin honeycomb carbon lattice, is a highly conducting 2D material whose exposed electronic structure offers an ideal platform for sensing. Its biocompatible, flexible, and chemically inert nature associated to the…

Understanding water behaviour on 2D materials is crucial for sensing, microfluidics, and tribology. While water/graphene interactions are well studied, water on hexagonal boron nitride (h-BN) remains largely unexplored. Despite structural…

Heterostructures made by stacking different materials on top of each other are expected to exhibit unusual properties and new phenomena. Interface of the heterostructures plays a vital role in determining their properties. Here, we report…

Graphene is a two-dimensional (2D) material with over 100-fold anisotropy of heat flow between the in-plane and out-of-plane directions. High in-plane thermal conductivity is due to covalent sp2 bonding between carbon atoms, whereas…

Understanding the interactions of ambient molecules with graphene and adjacent dielectrics is of fundamental importance for a range of graphene-based devices, particularly sensors, where such interactions could influence the operation of…

Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modelling by classical approaches cannot…

We analyze the electrostatic interactions between a single graphene layer and a SiO$_2$ susbtrate, and other materials which may exist in its environment. We obtain that the leading effects arise from the polar modes at the SiO$_2$ surface,…

Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…

Graphene, a single atomic layer of graphitic carbon, has attracted intense attention due to its extraordinary properties that make it a suitable material for a wide range of technological applications. Large-area graphene films, which are…

The wetting properties of graphene have proven controversial and difficult to assess. The presence of a graphene layer on top of a substrate does not significantly change the wetting properties of the solid substrate, suggesting that a…

This work presents a survey of mechanical models describing van der Waals interactions between 2D materials, encompassing both continuous elastomer-like materials and discrete (crystalline) 2D materials such as graphene. These interactions…

Interactions between stacked two-dimensional (2D) atomic crystals can radically change their properties, leading to essentially new materials in terms of the electronic structure. Here we show that monolayers placed on an atomically flat…

Graphene-metal contact resistance is governed by both intrinsic and extrinsic factors. Intrinsically, both the density of states bottleneck near the Dirac point and carrier reflection at the graphene-metal interface lead to a high contact…

Graphene is a new material that exhibits remarkable properties from both fundamental and applied issues. This is a 2D matter system whose physical and mechanical features have been approached by using tight binding model, first principle…

When Fe, which is a typical ferromagnet using d- or f-orbital states, is combined with 2D materials such as graphene, it offers many opportunities for spintronics. The origin of 2D magnetism is from magnetic insulating behaviors, which…