Related papers: Atomic and electronic structure of graphene oxide/…
Chemisorption of CO on the stepped Cu(211) surface is studied within ab-initio density functional theory (DFT) and scanning tunneling microscopy (STM) imaging as well as manipulation experiments. Theoretically we focus on the experimentally…
The layers of graphene oxide (GO) are found to be good for permeation of water but not for helium (Science 2012 335 (6067): 442-444) suggesting that the GO layers are dynamic in the formation of permeation route depending on the environment…
The density of states (DOS) of graphene underneath a metal is estimated through a quantum capacitance measurement of the metal/graphene/SiO2/n+-Si contact structure fabricated by a resist-free metal deposition process. Graphene underneath…
Graphene oxide (GO) materials are widely studied, and yet their atomic-scale structures remain to be fully understood. Here we show that the chemical and configurational space of GO can be rapidly explored by advanced machine-learning…
The distribution of ions and their impact on the structure of electrolyte interfaces plays an important role in many applications. Interestingly, recent experimental studies have suggested the preferential accumulation of $SO_4^{2-}$ ions…
Coupled hybrid nanostructures are demonstrated using the combination of lithographically patterned graphene on top of a two-dimensional electron gas (2DEG) buried in a GaAs/AlGaAs heterostructure. The graphene forms Schottky barriers at the…
Coal-derived graphene-like material and its addition to FCC copper are investigated using ab initio plane wave density functional theory (DFT). We explore ring disorder in the sp2 carbon, and functional impurities such as oxides (-O), and…
A clean, flat and orientation-identified graphene on a substrate is in high demand for graphene electronics. In this study, the hetero-epitaxial graphene growth on Cu(111)/mica(001) by chemical vapor deposition is investigated to check the…
2D electron gases (2DEGs) formed at oxide interfaces provide a rich testbed for fundamental physics and device applications. While the discussion of the physical origins of this phenomenon continues, the recent discovery of oxide 2DEGs at…
Monatomic and molecular hydrogen and also oxygen, as well as water molecules and OH that are exposed to atomic copper in intimate contact have been studied theoretically using computational methods. The authors optimized moderately large…
We analyze the influence of the charge and the degree of oxidation of the surface of graphene (Gr) on its interaction with cytosine and oligonucleotide r(C)10. This is a computational study involving DFT calculations and molecular dynamics…
Graphene oxide (GO) is one of the important functional materials. Large-scale synthesis of it is very challenging. Following a simple cost-effective route, large-scale GO was produced by mechanical (ball) milling, in air, of carbon…
We investigate the atomic and electronic structures of cyclooctatetraene (COT) molecules on graphene and analyze their dependence on external gate voltage using first-principles calculations. The external gate voltage is simulated by adding…
We discuss transport through double gated single and few layer graphene devices. This kind of device configuration has been used to investigate the modulation of the energy band structure through the application of an external perpendicular…
Growth of two-dimensional metals has eluded materials scientists since the discovery of the atomically thin graphene and other covalently bound 2D materials. Here, we report a two-atom-thick hexagonal copper-gold alloy, grown through…
Graphene oxide (GO) is widely used in different applications, however once release into the environment it can change its structure and affect the transport of important contaminants such as arsenic. In this work we show that UV radiation,…
Despite decades of progress, an understanding of unconventional superconductivity still remains elusive. An important open question is about the material dependence of the superconducting properties. Using the quasiparticle self-consistent…
Experimental studies of the oxygen reduction reaction (ORR) at nitrogen doped graphene electrodes have reported a remarkably low overpotential, on the order of 0.5 V, similar to Pt based electrodes. Theoretical calculations using density…
The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…
We propose and demonstrate a novel range of models to accurately determine the optical properties of nitrogen-free carbon quantum dots (CQDs) with ordered graphene layered structures. We confirm the results of our models against the full…