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The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly…
Phospholipid monolayers at the air-water interface serve as model systems for various biological interfaces, e.g. lung surfactant layers and outer leaflets of cell membranes. Although the dynamical (viscoelastic) properties of these…
Bi-layer graphene (BLG) can be a cheaper and more stable alternative to graphene in several applications. With its mechanical strength being almost equivalent to graphene, BLG also brings advanced electronic and optical properties to the…
Water slip at solid surfaces is important for a wide range of micro/nano-fluidic applications. While it is known that water slip behavior depends on surface functionalization, how it impacts the molecular level dynamics and mass transport…
Using coarse grained models we investigate the behavior of water adjacent to an extended hydrophobic surface peppered with various fractions of hydrophilic patches of different sizes. We study the spatial dependence of the mean interface…
Understanding the coupling of graphene with its local environment is critical to be able to integrate it in tomorrow's electronic devices. Here we show how the presence of a metallic substrate affects the properties of an atomically…
The understanding of the structural and thermal properties of membranes, low-dimensional flexible systems in a space of higher dimension, is pursued in many fields from string theory to chemistry and biology. The case of a two-dimensional…
We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…
Molten metallic nanoparticles have recently been used to construct graphene nanostructures with crystallographic edges. The mechanism by which this happens, however, remains unclear. Here, we present a simple model that explains how a…
Graphene/MoS$_2$ van der Waals (vdW) heterostructures have promising technological applications due to their unique properties and functionalities. Many experimental and theoretical research groups across the globe have made outstanding…
X-ray photoelectron spectroscopy of graphene is important both for its characterization and as a model for other carbon materials. Despite great recent interest, the intrinsic photoemission of its single layer has not been unambiguously…
In this work we present a fully atomistic reactive (ReaxFF force field) molecular dynamics study of the structural and dynamical aspects of the one-side hydrogenation of graphene membranes, leading to the formation of the so-called graphone…
Hydrodynamic electrons in high-mobility graphene devices have demonstrated great potential in establishing an electronic analogue of relativistic quantum fluid in solid-state systems. One of the key requirements for observing viscous…
Atomically thin crystals have recently been the focus of attention in particular after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class the chemically derived graphenes have…
This paper describes the results of our theoretical and numerical studies of hydrodynamic interactions in a suspension of spherical particles confined between two parallel planar walls, under creeping-flow conditions. We propose a novel…
Monolayer and multilayer graphene are promising materials for applications such as electronic devices, sensors, energy generation and storage, and medicine. In order to perform large-scale atomistic simulations of the mechanical and thermal…
This article reviews progress in the theoretical modelling of the electronic structure of rotationally faulted multilayer graphenes. In these systems the crystallographic axes of neighboring layers are misaligned so that the layer stacking…
The deformation and fracture behaviour of one-atom-thick mechanically exfoliated graphene has been studied in detail. Monolayer graphene flakes with different lengths, widths and shapes were successfully prepared by mechanical exfoliation…
Monolayers of soft colloidal particles confined at fluid interfaces have been attracting increasing interest for fundamental studies and applications alike. However, establishing the relation between their internal architecture, which is…
Molecular-scale interactions between solvated macromolecules and solid surfaces govern a large number of processes, from biology to engineering. Yet, despite extensive characterization at the macroscopic level, our molecular understanding…