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Graphene Oxide and reduced Graphene Oxide are intriguing materials for photonics and electronic devices both for intrinsic characteristics and as precursors for the synthesis of graphene. Whatever the application and the engineering…
The integration of graphene with complex-oxide heterostructures such as LaAlO$_3$/SrTiO$_3$ offers the opportunity to combine the multifunctional properties of an oxide interface with the electronic properties of graphene. The ability to…
We probe the local inhomogeneities of the electronic properties of graphene at the nanoscale using scanning probe microscopy techniques. First, we focus on the study of the electronic inhomogeneities caused by the graphene-substrate…
Precise characterization of the graphene/water interface has been hindered by experimental inconsistencies and limited molecular-level access to interfacial structures. In this work, we present a novel integrated computational approach that…
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…
Magnetic moments near zigzag edges in graphene allow complex nanostructures with customised spin properties to be realised. However, computational costs restrict theoretical investigations to small or perfectly periodic structures. Here we…
The exceptional mechanical properties of graphene have made it attractive for nano-mechanical devices and functional composite materials. Two key aspects of graphene's mechanical behavior are its elastic and adhesive properties. These are…
The development of electronic devices based on the functionalization of (nano)cellulose platforms relies upon an atomistic understanding of the structural, and electronic properties of the combined system, cellulose/functional element. In…
Graphene is an ultrathin material, which allows us to control surface phenomena by means of field-effect gating. Among various surface phenomena, photo-oxidation is known to be a facile method to largely control the electronic structure of…
Applying to graphene oxides, molecular theory of graphene is based on the oxide molecular origin when it is considered as a final product in the succession of a graphene molecule polyderivatives related to a particular oxidation reaction.…
Graphene based nanomaterials have attracted significant attention for their potentials in biomedical and biotechnology applications in recent years, owing to the outstanding physical and chemical properties. However, the interaction…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
The allure of all carbon electronics stems from the spread in physical properties, across all its allotropes. The scheme also harbours unique challenges, like tunability of band-gap, variability of doping and defect control. Here, we…
This paper focuses on molecular dynamics (MD) modeling of graphene reinforced cross-linked epoxy (Gr-Ep) nanocomposite. The goal is to study the influence of geometry, and concentration of reinforcing nanographene sheet (NGS) on interfacial…
We investigate the optical properties of edge-functionalized graphene nanosystems, focusing on the formation of junctions and charge transfer excitons. We consider a class of graphene structures which combine the main electronic features of…
The characterization of nanostructured surfaces with sensitivity in the sub-nm range is of high importance for the development of current and next generation integrated electronic circuits. Modern transistor architectures for e.g. FinFETs…
The mechanical properties of heterophase interfaces are critically important for the behaviour of graphene-reinforced composites. In this work, the structure, adhesion, cleavage and sliding of heterophase interfaces, formed between a…
Based on density functional calculations, optimized structures of graphite oxide are found for various coverage by oxygen and hydroxyl groups, as well as their ratio corresponding to the minimum of total energy. The model proposed describes…
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…
A theoretical study on the influence of organic functional groups on the electronic properties of graphene related carbon materials was carried out. Here we report, using density functional theory and tight-binding approach, that the best…