Related papers: Hydrogenated graphene on the silicon dioxide surfa…
Graphene is one of the most important materials in science today due to its unique and remarkable electronic, thermal and mechanical properties. However in its pristine state, graphene is a gapless semiconductor, what limits its use in…
We report the chemical reaction of single-layer graphene with hydrogen atoms, generated in situ by electron-induced dissociation of hydrogen silsesquioxane (HSQ). Hydrogenation, forming sp3 C-H functionality on the basal plane of graphene,…
The formation of graphene on the (0001) surface of SiC (the Si-face) is studied by atomic force microscopy, low-energy electron microscopy, and scanning tunneling microscopy/spectroscopy. The graphene forms due to preferential sublimation…
Two processes have been proposed to fabricate graphene/NiFe alloy interfaces for tunneling magnetoresistance devices. One is the transfer of graphene and the other is the evaporation of alloys onto graphene. The formation energy of a NiFe…
Enhancement of the chemical activity of graphene is evidenced by first-principles modelling of chemisorption of the hydrogen, fluorine, oxygen and hydroxyl groups on strained graphene. For the case of negative strain or compression,…
Graphane is graphene fully hydrogenated from both sides, forming a 1x1 structure, where all C atoms are in sp3 configuration. In silicene, the Si atoms are in a mix-sp2/sp3 configuration, it is therefore natural to imagine silicane in…
The process of hydrogen desorption from graphane (graphene sheet saturated by hydrogen adsorbed from both sides) has been studied using the method of molecular dynamics. The temperature dependences of the time of desorption onset for…
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…
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…
In this paper, we study the morphologic interaction between graphene and Si nanowires on a SiO2 substrate, using molecular mechanics simulations. Two cases are considered: 1) a graphene nanoribbon intercalated by a single Si nanowire on a…
Adsorption is one important way applied to water decontamination, where carbon is commonly used as highly effective absorbent. Carbon of different morphologies and structures normally demonstrate distinct capabilities to adsorption-typed…
CO$_2$ capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO$_2$ emissions. However, significant gaps remain in our understanding of the molecular-level interaction…
Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can…
We have investigated by means of first principles calculations the structural and electronic properties of hydrogenated graphene structures with distinct grain boundary defects. Our total energy results reveal that the adsorption of a…
With expanding interest in graphene-based electronics, it is crucial that high quality graphene films be grown. Sublimation of Si from the 4H-SiC(0001) Si-terminated) surface in ultrahigh vacuum is a demonstrated method to produce epitaxial…
Graphene is, in principle, a promising material for consideration as component (support, active site) of electrocatalytic materials, particularly with respect to reduction of oxygen, an electrode reaction of importance to low-temperature…
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…
Graphene is one of the most promising 2D materials for various applications due to its unique electronic properties and high thermal stability. In previous studies, it was shown that when graphene is deposited onto some transition metal…
The atomic and electronic structures of a graphene layer on top of the $(2\times2)$ reconstruction of the SiC (000$\bar{1}$) surface are studied from ab initio calculations. At variance with the (0001) face, no C bufferlayer is found here.…
We investigate and discuss how hydrogen behaves at the edges of a graphite sheet, in particular the armchair edge. Our density functional theory-based calculations results show that, in contrast to the zigzag edge [cf., e-J. Surf. Sci.…