On the physisorption of water on graphene: a CCSD(T) study

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Abstract

The electronic structure of the zero-gap two-dimensional graphene has a charge neutrality point exactly at the Fermi level that limits the practical application of this material. There are several ways to modify the Fermi-level-region of graphene, e.g. adsorption of graphene on different substrates or different molecules on its surface. In all cases the so-called dispersion or van der Waals interactions can play a crucial role in the mechanism, which describes the modification of electronic structure of graphene. The adsorption of water on graphene is not very accurately reproduced in the standard density functional theory (DFT) calculations and highly-accurate quantum-chemical treatments are required. A possibility to apply wavefunction-based methods to extended systems is the use of local correlation schemes. The adsorption energies obtained in the present work by means of CCSD(T) are much higher in magnitude than the values calculated with standard DFT functional although they agree that physisorption is observed. The obtained results are compared with the values available in literature for binding of water on the graphene-like substrates.

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Two-Dimensional Gas of Massless Dirac Fermions in Graphene

A Firsov, I. Grigorieva, S Dubonos … (2005)

Electronic properties of materials are commonly described by quasiparticles that behave as non-relativistic electrons with a finite mass and obey the Schroedinger equation. Here we report a condensed matter system where electron transport is essentially governed by the Dirac equation and charge carriers mimic relativistic particles with zero mass and an effective "speed of light" c* ~10^6m/s. Our studies of graphene - a single atomic layer of carbon - have revealed a variety of unusual phenomena characteristic of two-dimensional (2D) Dirac fermions. In particular, we have observed that a) the integer quantum Hall effect in graphene is anomalous in that it occurs at half-integer filling factors; b) graphene's conductivity never falls below a minimum value corresponding to the conductance quantum e^2/h, even when carrier concentrations tend to zero; c) the cyclotron mass m of massless carriers with energy E in graphene is described by equation E =mc*^2; and d) Shubnikov-de Haas oscillations in graphene exhibit a phase shift of pi due to Berry's phase.