3,665 research outputs found
Atomic Configuration of Nitrogen Doped Single-Walled Carbon Nanotubes
Having access to the chemical environment at the atomic level of a dopant in
a nanostructure is crucial for the understanding of its properties. We have
performed atomically-resolved electron energy-loss spectroscopy to detect
individual nitrogen dopants in single-walled carbon nanotubes and compared with
first principles calculations. We demonstrate that nitrogen doping occurs as
single atoms in different bonding configurations: graphitic-like and
pyrrolic-like substitutional nitrogen neighbouring local lattice distortion
such as Stone-Thrower-Wales defects. The stability under the electron beam of
these nanotubes has been studied in two extreme cases of nitrogen incorporation
content and configuration. These findings provide key information for the
applications of these nanostructures.Comment: 25 pages, 13 figure
Thermal conductivity of carbon nanotubes
As the sizes of electronic and mechanical devices are decreased to the micron and nanometre level, it becomes particularly important to predict the thermal transport properties of the components. Using molecular level theories, such predictions are particularly important for modelling nano-electronic devices where scaling laws may change substantially but it is most difficult to accurately measure the properties. Hence, using the empirical bond order dependent force field, we have studied here the thermal conductivity of nanotubes' dependence on structure, defects and vacancies. The anisotropic character of the thermal conductivity of the graphite crystal is naturally reflected in the carbon nanotubes. We found that the carbon nanotubes have very high thermal conductivity comparable to diamond crystal and in-plane graphite sheet. In addition, nanotube bundles show very similar properties as graphite crystal in which dramatic difference in thermal conductivities along different crystal axis
First-Principles Study of Substitutional Metal Impurities in Graphene: Structural, Electronic and Magnetic Properties
We present a theoretical study using density functional calculations of the
structural, electronic and magnetic properties of 3d transition metal, noble
metal and Zn atoms interacting with carbon monovacancies in graphene. We pay
special attention to the electronic and magnetic properties of these
substitutional impurities and found that they can be fully understood using a
simple model based on the hybridization between the states of the metal atom,
particularly the d shell, and the defect levels associated with an
unreconstructed D3h carbon vacancy. We identify three different regimes
associated with the occupation of different carbon-metal hybridized electronic
levels:
(i) bonding states are completely filled for Sc and Ti, and these impurities
are non-magnetic;
(ii) the non-bonding d shell is partially occupied for V, Cr and Mn and,
correspondingly, these impurties present large and localized spin moments;
(iii) antibonding states with increasing carbon character are progressively
filled for Co, Ni, the noble metals and Zn. The spin moments of these
impurities oscillate between 0 and 1 Bohr magnetons and are increasingly
delocalized.
The substitutional Zn suffers a Jahn-Teller-like distortion from the C3v
symmetry and, as a consequence, has a zero spin moment. Fe occupies a distinct
position at the border between regimes (ii) and (iii) and shows a more complex
behavior: while is non-magnetic at the level of GGA calculations, its spin
moment can be switched on using GGA+U calculations with moderate values of the
U parameter.Comment: 13 figures, 4 tables. Submitted to Phys. Rev. B on September 26th,
200
Electron Interference Effects on the Conductance of Doped Carbon Nanotubes
We investigate the effects of impurity scattering on the conductance of
metallic carbon nanotubes as a function of the relative separation of the
impurities. First we compute the conductance of a clean (6,6) tube, and the
effect of model gold contacts on this conductance. Then, we compute the effect
of introducing a single, two, and three oxygen atom impurities. We find that
the conductance of a single-oxygen-doped (6,6) nanotube decreases by about 30 %
with respect to that of the perfect nanotube. The presence of a second doping
atom induces strong changes of the conductance which, however, depend very
strongly on the relative position of the two oxygen atoms. We observe regular
oscillations of the conductance that repeat over an O-O distance that
corresponds to an integral number of half Fermi-wavelengths ().
These fluctuations reflect strong electron interference phenomena produced by
electron scattering from the oxygen defects whose contribution to the
resistance of the tube cannot be obtained by simply summing up their individual
contributions.Comment: 13 pages, 5 figures (eps and gif), to appear in J.Phys.Che
Bundling up carbon nanotubes through Wigner defects
We show, using ab initio total energy density functional theory, that the
so-called Wigner defects, an interstitial carbon atom right besides a vacancy,
which are present in irradiated graphite can also exist in bundles of carbon
nanotubes. Due to the geometrical structure of a nanotube, however, this defect
has a rather low formation energy, lower than the vacancy itself, suggesting
that it may be one of the most important defects that are created after
electron or ion irradiation. Moreover, they form a strong link between the
nanotubes in bundles, increasing their shear modulus by a sizeable amount,
clearly indicating its importance for the mechanical properties of nanotube
bundles.Comment: 5 pages and 4 figure
Nano-Engineering Defect Structures on Graphene
We present a new way of nano-engineering graphene using defect domains. These
regions have ring structures that depart from the usual honeycomb lattice,
though each carbon atom still has three nearest neighbors. A set of stable
domain structures is identified using density functional theory (DFT),
including blisters, ridges, ribbons, and metacrystals. All such structures are
made solely out of carbon; the smallest encompasses just 16 atoms. Blisters,
ridges and metacrystals rise up out of the sheet, while ribbons remain flat. In
the vicinity of vacancies, the reaction barriers to formation are sufficiently
low that such defects could be synthesized through the thermally activated
restructuring of coalesced adatoms.Comment: 4 pages, 5 figure
Electrical Switching in Metallic Carbon Nanotubes
We present first-principles calculations of quantum transport which show that
the resistance of metallic carbon nanotubes can be changed dramatically with
homogeneous transverse electric fields if the nanotubes have impurities or
defects. The change of the resistance is predicted to range over more than two
orders of magnitude with experimentally attainable electric fields. This novel
property has its origin that backscattering of conduction electrons by
impurities or defects in the nanotubes is strongly dependent on the strength
and/or direction of the applied electric fields. We expect this property to
open a path to new device applications of metallic carbon nanotubes.Comment: 4 pages and 4 figure
A comparative study of density functional and density functional tight binding calculations of defects in graphene
The density functional tight binding approach (DFTB) is well adapted for the
study of point and line defects in graphene based systems. After briefly
reviewing the use of DFTB in this area, we present a comparative study of
defect structures, energies and dynamics between DFTB results obtained using
the dftb+ code, and density functional results using the localised Gaussian
orbital code, AIMPRO. DFTB accurately reproduces structures and energies for a
range of point defect structures such as vacancies and Stone-Wales defects in
graphene, as well as various unfunctionalised and hydroxylated graphene sheet
edges. Migration barriers for the vacancy and Stone-Wales defect formation
barriers are accurately reproduced using a nudged elastic band approach.
Finally we explore the potential for dynamic defect simulations using DFTB,
taking as an example electron irradiation damage in graphene
- …