236 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
First-principles modeling of the polycyclic aromatic hydrocarbons reduction
Density functional theory modelling of the reduction of realistic
nanographene molecules (C42H18, C48H18 and C60H24) by molecular hydrogen
evidences for the presence of limits in the hydrogenation process. These limits
caused the contentions between three-fold symmetry of polycyclic aromatic
hydrocarbon molecules and two-fold symmetry of adsorbed hydrogen pairs.
Increase of the binding energy between nanographenes during reduction is also
discussed as possible cause of the experimentally observed limited
hydrogenation of studied nanographenes.Comment: 18 pages, 7 figures, accepted to J. Phys. Chem.
Hysteresis of Electronic Transport in Graphene Transistors
Graphene field effect transistors commonly comprise graphene flakes lying on
SiO2 surfaces. The gate-voltage dependent conductance shows hysteresis
depending on the gate sweeping rate/range. It is shown here that the
transistors exhibit two different kinds of hysteresis in their electrical
characteristics. Charge transfer causes a positive shift in the gate voltage of
the minimum conductance, while capacitive gating can cause the negative shift
of conductance with respect to gate voltage. The positive hysteretic phenomena
decay with an increase of the number of layers in graphene flakes. Self-heating
in helium atmosphere significantly removes adsorbates and reduces positive
hysteresis. We also observed negative hysteresis in graphene devices at low
temperature. It is also found that an ice layer on/under graphene has much
stronger dipole moment than a water layer does. Mobile ions in the electrolyte
gate and a polarity switch in the ferroelectric gate could also cause negative
hysteresis in graphene transistors. These findings improved our understanding
of the electrical response of graphene to its surroundings. The unique
sensitivity to environment and related phenomena in graphene deserve further
studies on nonvolatile memory, electrostatic detection and chemically driven
applications.Comment: 13 pages, 6 Figure
Group-IV graphene- and graphane-like nanosheets
We performed a first principles investigation on the structural and
electronic properties of group-IV (C, SiC, Si, Ge, and Sn) graphene-like sheets
in flat and buckled configurations and the respective hydrogenated or
fluorinated graphane-like ones. The analysis on the energetics, associated with
the formation of those structures, showed that fluorinated graphane-like sheets
are very stable, and should be easily synthesized in laboratory. We also
studied the changes on the properties of the graphene-like sheets, as result of
hydrogenation or fluorination. The interatomic distances in those graphane-like
sheets are consistent with the respective crystalline ones, a property that may
facilitate integration of those sheets within three-dimensional nanodevices
A Nonzero Gap Two-Dimensional Carbon Allotrope from Porous Graphene
Graphene is considered one of the most promising materials for future
electronic. However, in its pristine form graphene is a gapless material, which
imposes limitations to its use in some electronic applications. In order to
solve this problem many approaches have been tried, such as, physical and
chemical functionalizations. These processes compromise some of the desirable
graphene properties. In this work, based on ab initio quantum molecular
dynamics, we showed that a two-dimensional carbon allotrope, named biphenylene
carbon (BPC) can be obtained from selective dehydrogenation of porous graphene.
BPC presents a nonzero bandgap and well-delocalized frontier orbitals.
Synthetic routes to BPC are also addressed.Comment: Published on J. Phys. Chem. C, 2012, 116 (23), pp 12810-1281
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