相关论文: Paramagnetic adsorbates on graphene: a charge tran…

We analyse doping of graphene grown on SiC in two models which differ by the source of charge transfered to graphene, namely, from SiC surface and from bulk donors. For each of the two models, we find the maximum electron density induced in…

Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption…

Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density…

Using density functional theory (DFT), we study charge transfer between hexagonal boron nitride (h-BN) point defects and graphene in h-BN/graphene heterostructures for a range of intrinsic defects -- nitrogen vacancy, boron vacancy,…

The distribution of net electric charge in graphene is investigated, using both a constitutive atomic charge-dipole interaction model and an approximate analytical solution to Laplace's equation. We demonstrate a strong size dependence of…

Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the…

Graphene, a one-atom thick zero gap semiconductor [1, 2], has been attracting an increasing interest due to its remarkable physical properties ranging from an electron spectrum resembling relativistic dynamics [3-12] to ballistic transport…

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…

Charge transfer (CT) at metal-graphene contacts induces a potential variation from the contact edges that extends to ~1 micrometer. Potential variations with a similar length should be observed around charge-transferring surface adsorbates.…

Liquid-based bio-applications of graphene require a quantitative understanding of the graphene-liquid interface, with the surface charge density of adsorbed ions, the interfacial charge transfer resistance, and the interfacial charge noise…

Interface interactions in 2D vertically stacked heterostructures play an important role in optoe-lectronic applications, photodetectors based on graphene/InSe heterostructures had shown promising performance nowadays. However, nonlinear…

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…

First-principles calculations are performed to investigate the interaction of physisorbed small molecules, including CO, H2, H2O, NH3, NO, NO2, and O2, with phosphorene, and their energetics, charge transfer, and magnetic moment are…

The structure and chemical composition are the key parameters influencing the properties of organic thin films deposited on inorganic substrates. Such films often display structures that substantially differ from the bulk, and the substrate…

The graphene membrane irradiated by weak activating alternative electric field in terahertz range was considered. The quantum approach based on the time-dependent density matrix method was used. The exact solution was obtained for graphene…

We present a framework to calculate the anisotropic and non-linear photoconductivity for two band systems with application to graphene. In contrast to the usual perturbative (second order in the optical field strength) techniques, we…

We discuss the fact that quantum capacitance of graphene-based devices leads to variation of it's charge density under changes of external magnetic field.The charge is conserved, but redistributes to substrate or other graphene sheet. We…

We present a theory to study gas molecules adsorption on armchair graphene nanoribbons (AGNRs) by applying the results of \emph{ab} \emph{initio} calculations to the single-band tight-binding approximation. In addition, the effect of edge…

The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…

A new concept of an electromechanical nanodynamometer based on the relative displacement of layers of bilayer graphene is proposed. In this nanodynamometer, force acting on one of the graphene layers causes the relative displacement of this…