Related papers: Quantifying Defects and Finite Size Effects in Gra…
We used a molecular dynamics simulation with the modified Brenner reactive empirical bond order potential to investigate the erosion of a graphite surface due to the incidence of hydrogen, deuterium, and tritium atoms. Incident particles…
Graphene quantum dots (GQD) are interesting materials due to the confined sizes which allow to exploit their optoelectronic properties, especially when they interface with organic molecules through physisorption. In particular, when…
It has been known that pentagons and heptagons in hexagonal graphitic network give rise to a certain amount of curvature in the three dimensional structure of graphitic carbon materials. The amount of curvature is quantized due to the…
Graphene-oxide hybrid structures offer the opportunity to combine the versatile functionalities of oxides with the excellent electronic transport in graphene. Understanding and controlling how the dielectric environment affects the…
Electronic properties of graphene quantum dots (GQDs) constitute a subject of intense scientific interest. Being smaller than 20 nm, GQDs contain confined excitons in all dimensions simultaneously. GQDs feature a non-zero band gap and…
We demonstrate enhanced four-wave mixing (FWM) in doped silica waveguides integrated with graphene oxide (GO) layers. Owing to strong mode overlap between the integrated waveguides and GO films that have a high Kerr nonlinearity and low…
Transport properties of progressively reduced graphene oxide (GO) are described. Evolution of the electronic properties reveals that as-synthesized GO undergoes insulator-semiconductor-semi-metal transitions with reduction. The apparent…
This study investigates the prospect of using reduced graphene oxide encapsulated between thin wood membranes as a composite filter for water filtration. Graphene oxide (GO) with a volume range of 0.2 to 0.5 mL was deposited on a 95 mm2…
Oxygen defects govern the behavior of a range of materials spanning catalysis, quantum computing, and nuclear energy. Understanding and controlling these defects is particularly important for the safe use, storage, and disposal of actinide…
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…
Dopants can significantly affect the properties of oxide ceramics through their impact on the property-determined microstructure characteristics such as grain boundary (GB) segregation, space charge layer formation in the GB vicinity, and…
In this paper, we establish the existence of both compressive stress and charge transfer process in hydrothermally synthesized cobalt ferrite-graphene oxide (CoFe2O4/GO) nanocomposites. Transmission electron microscopy (TEM) results reveal…
Grain boundaries (GBs), an important constituent of polycrystalline materials, have a wide range of manifestion and significantly affect the properties of materials. Fully understanding the effects of GBs is stalemated due to lack of…
A great efficacy of molecular quantum chemistry applied to basic graphene problems has been recently demonstrated by the authors when studying the formation of peculiar composites between carbon nanotubes and graphene as well as considering…
A formalism is proposed to study the electronic and transport properties of graphene sheets with corrugations as the one recently synthesized. The formalism is based on coupling the Dirac equation that models the low energy electronic…
We have studied theoretically, using density functional theory, several materials properties when going from one C layer in graphene to two and three g raphene layers and on to graphite. The properties we have focused on are the elastic…
This study describes computer simulations of carbonization and graphite formation, including the effects of hydrogen, nitrogen, oxygen, and sulfur. We introduce a novel technique to simulate carbonization, "Simulation of Thermal Emission of…
The results of density functional theory (DFT) calculations and measurements of X-ray photoelectron (XPS) and X-ray emission (XES) spectra of Co-nanoparticles dispersed on graphene/Cu composites are presented. It is found that for 0.02nm…
We present the first large-scale molecular dynamics simulations of hexane on graphite that completely reproduces all experimental features of the melting transition. The canonical ensemble simulations required and used the most realistic…
Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The…