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First-principles plane wave calculations predict that Li can be adsorbed on graphene forming a uniform and stable coverage on both sides. A significant part of the electronic charge of the Li-$2s$ orbital is donated to graphene and is…
Understanding the influence that copper substrate surface symmetry and oxygen impurities have on the growth of graphene by chemical vapor deposition is important for developing techniques for producing high quality graphene. Therefore, we…
Graphene functionalization by hydrogen and fluorine has been proposed as a route to modulate its reactivity and electronic properties. However, until now, proposed systems present degradation and limited hydrogen adsorption capacity. In…
In graphene based materials, the energy storage capacity is usually improved by rich porous structures with extremely high surface area. By utilizing surface corrugations, this work shows an alternative strategy to activate graphene…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
Covalently functionalizing mechanical exfoliated monolayer and bilayer graphenides with {\lambda}-iodanes led to the discovery that the monolayers supported on a SiO2 substrate are considerably more reactive than bilayers as demonstrated by…
Both single layer Ga2O3 (SLGO) and graphene are attractive due to their respective electronic and mechanical properties such as wide bandgap and high electrical conductivity. Bringing them together by using van der Waals force to form a…
The use of a novel three-dimensional graphene structure allows circumventing the limitations of the two-dimensional nature of graphene and its application in hydrogen absorption. Here we investigate hydrogen-bonding on monolayer graphene…
The Joule heating effect on graphene electronic properties is investigated by using full-band Monte Carlo electron dynamics and three-dimensional heat transfer simulations self-consistently. A number of technologically important substrate…
An investigation of the early stage formation of graphene on the C-face of 6H-SiC is presented. We show that the sublimation of few atomic layers of Si out of the SiC substrate is not homogeneous. In good agreement with the results of…
Experimental results on the formation of molecular hydrogen on amorphous silicate surfaces are presented and analyzed using a rate equation model. The energy barriers for the relevant diffusion and desorption processes are obtained. They…
The adsorption of a collagen fragment on both a hydrophobic, hydrogen-terminated and a hydrophilic, natively oxidised Si surface is investigated using all-atom molecular dynamics. While favourable direct protein-surface interactions via…
Nanostructured electronic devices, such as those based on graphene, are typically grown on top of the insulator SiO2. Their exposure to a flux of small size-selected silver nanoparticles has revealed remarkably selective adhesion: the…
Graphene is a fascinating 2D material that is being widely investigated for use in electronic devices due to its unique electronic and materials properties. Also, because of its high thermal stability and inertness, it is considered a…
The electronic properties of graphene can be significantly influenced by mechanical strain. One practical approach to induce strain in graphene is to transfer this atomically thin membrane onto pre-patterned substrates with specific…
The electrical properties of graphene depend sensitively on the substrate. For example, recent measurements of epitaxial graphene on SiC show resistance arising from steps on the substrate. Here we calculate the deformation of graphene at…
Classical molecular-dynamics simulations were carried out to study epitaxial growth of graphene on 6H-SiC(0001) substrate. It was found that there exists a threshold annealing temperature above which we observe formation of graphitic…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
The theory of optical effects in hydrogenated graphene (graphane) in terahertz and infrared range is developed, including the analysis of complex conductivity, reflection coefficient for graphane on a substrate and dispersion of surface…
We demonstrate that graphene coating can provide an efficient protection from oxidation by posing a high energy barrier to the path of oxygen atom, which could have penetrated from the top of graphene to the reactive surface underneath.…