Related papers: Graphyne on metallic surfaces: an improved graphen…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
We demonstrate that charge density wave (CDW) phase transition occurs on the surface of electronically doped multilayer graphene when the Fermi level approaches the M points (also known as van Hove singularities where the density of states…
Ultrathin polymer-graphene heterostructures are promising materials for next generation optoelectronic and photovoltaic technologies, while the influence of the polymer's structural variation on interfacial charge transfer remains unclear.…
The electronic and transport properties of hybrid armchair zigzag nanostructures including U-shaped graphene nanoribbons and patterned nanopores structured graphene were studied using combination of density functional theory and…
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…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
The integration of high-k oxide on graphene using atomic layer deposition requires an electrically reliable buffer layer. In this study, Y was selected as the buffer layer due to the highest oxidation ability in rare earth elements and…
This manuscript presents the general approach to the understanding of the connection between bonding mechanism and electronic structure of graphene on metals. To demonstrate its validity, two limiting cases of the "weakly" and "strongly"…
Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully…
The contact of water with graphene is of fundamental importance and of great interest for numerous promising applications, but how graphene interacts with water remains unclear. Here we used atomic force microscopy to investigate…
Interaction with electron donor and acceptor molecules such as aniline and nitrobenzene brings about marked changes in the Raman spectrum and the electronic structure of graphene, prepared by the exfoliation of graphitic oxide.
By using first-principles calculations, we investigated the effects of graphene/boron nitride (BN) encapsulation, surface functionalization by metallic elements (K, Al, Mg and typical transition metals) and molecules…
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…
Graphene is a new material that exhibits remarkable properties from both fundamental and applied issues. This is a 2D matter system whose physical and mechanical features have been approached by using tight binding model, first principle…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…
We report on the configurations and electronic properties of graphyne and graphdiyne nanoribbons with armchair and zigzag edges investigated with first principles calculations. Our results show that all the nanoribbons are semiconductors…
Interaction between adsorbed atoms in graphene is studied using a combination of DFT and the path integral formalism. Our results reveal a complex non-monotonic interaction profile. We show that the strength and sign of the interaction are…
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…
We report a theoretical study suggesting a novel type of electronic switching effect, driven by the geometrical reconstruction of nanoscale graphene-based junctions. We considered junction struc- tures which have alternative metastable…
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…