306 research outputs found
Graphene: a perfect nanoballoon
We have performed a first-principles density functional theory investigation
of the penetration of helium atoms through a graphene monolayer with defects.
The relaxation of the graphene layer caused by the incoming helium atoms does
not have a strong influence on the height of the energy barriers for
penetration. For defective graphene layers, the penetration barriers decrease
exponentially with the size of the defects but they are still sufficiently high
that very large defects are needed to make the graphene sheet permeable for
small atoms and molecules. This makes graphene a very promising material for
the construction of nanocages and nanomembranes.Comment: 4 pages, 4 figures, submitted to Applied Physics Letter
Paramagnetic adsorbates on graphene: a charge transfer analysis
We introduce a modified version of the Hirshfeld charge analysis method and
demonstrate its accurateness by calculating the charge transfer between the
paramagnetic molecule NO2 and graphene. The charge transfer between
paramagnetic molecules and a graphene layer as calculated with ab initio
methods can crucially depend on the size of the supercell used in the
calculation. This has important consequences for adsorption studies involving
paramagnetic molecules such as NO2 physisorbed on graphene or on carbon
nanotubes.Comment: 4 pages, 4 figures, submitted to Applied Physics Letter
Adsorption of H2O, NH3, CO, NO2, and NO on graphene: A first-principles study
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
position and orientation of these molecules on the graphene surface is
determined and the adsorption energies are calculated. Molecular doping, i.e.
charge transfer between the molecules and the graphene surface, is discussed in
light of the density of states and the molecular orbitals of the adsorbates.
The efficiency of doping of the different molecules is determined and the
influence of their magnetic moment is discussed.Comment: 6 pages, 6 figure
First-principles investigation of graphene fluoride and graphane
Different stoichiometric configurations of graphane and graphene fluoride are
investigated within density functional theory. Their structural and electronic
properties are compared, and we indicate the similarities and differences among
the various configurations. Large differences between graphane and graphene
fluoride are found that are caused by the presence of charges on the fluorine
atoms. A new configuration that is more stable than the boat configuration is
predicted for graphene fluoride. We also perform GW calculations for the
electronic band gap of both graphene derivatives. These band gaps and also the
calculated Young's moduli are at variance with available experimental data.
This might indicate that the experimental samples contain a large number of
defects or are only partially covered with H or F.Comment: 6 pages, 3 figures, submitted to PR
Introduction to the special issue on the 36th European Solid-State Circuits Conference (ESSCIRC)
The 22 papers in this special issue were originally presented at the 2010 European Solid-State Circuits Conference (ESSCIRC). The conference was jointly organized with the European Solid-State Device Research Conference and held September 14-16 in Seville, Spain. Papers cover the traditional ESSCIRC topics of analog circuits, digital circuits, data converters, sensors and imagers, and communications and RF circuits. Energy harvesting and biomedical circuits were also within ESSCIRC 2010 topics and are represented in this issue
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