774 research outputs found
Carbon cage-like materials as potential low work function metallic compounds: Case of clathrates
We present an ab-initio calculation of the electronic affinity of the
hypothetical C-46 clathrate by studying its bare and hydrogenated (100)
surfaces. We show that such a system shares with the diamond phase a small
electronic affinity. Further, contrary to the diamond phase, the possibility of
doping endohedrally these cage-like systems allows to significantly raise the
position of the Fermi level, resulting in a true metal with a small work
function. This is illustrated in the case of the Li8@C-46 doped compound. Such
a class of materials might be of much interest for the design of
electron-emitting devices.Comment: 4 pages, 3 figures, RevTe
Room temperature Peierls distortion in small radius nanotubes
By means of {\it ab initio} simulations, we investigate the phonon band
structure and electron-phonon coupling in small 4-\AA diameter nanotubes. We
show that both the C(5,0) and C(3,3) tubes undergo above room temperature a
Peierls transition mediated by an acoustical long-wavelength and an optical
phonons respectively. In the armchair geometry, we verify that the
electron-phonon coupling parameter originates mainly from phonons at
and is strongly enhanced when the diameter decreases. These results
question the origin of superconductivity in small diameter nanotubes.Comment: submitted 21oct2004 accepted 6jan2005 (Phys.Rev.Lett.
An investigation of the effects of urban expansion on the taxation of real property in west central Missouri
Digitized 2007 AES MoU.Includes bibliographical references (pages 55-56)
The role of the dopant in the superconductivity of diamond
We present an {\it ab initio} study of the recently discovered
superconductivity of boron doped diamond within the framework of a
phonon-mediated pairing mechanism. The role of the dopant, in substitutional
position, is unconventional in that half of the coupling parameter
originates in strongly localized defect-related vibrational modes, yielding a
very peaked Eliashberg function. The electron-phonon
coupling potential is found to be extremely large and T is limited by the
low value of the density of states at the Fermi level
Excitons and Many-Electron Effects in the Optical Response of Single-Walled Boron Nitride Nanotubes
We report first-principles calculations of the effects of quasiparticle
self-energy and electron-hole interaction on the optical properties of
single-walled BN nanotubes. Excitonic effects are shown to be even more
important in BN nanotubes than in carbon nanotubes. Electron-hole interactions
give rise to complexes of bright (and dark) excitons, which qualitatively alter
the optical response. Excitons with binding energy larger than 2 eV are found
in the (8,0) BN nanotubes. Moreover, unlike the carbon nanotubes, theory
predicts that these exciton states are comprised of coherent supposition of
transitions from several different subband pairs, giving rise to novel
behaviors.Comment: 4 pages, 4 figure
Optical excitations in hexagonal nanonetwork materials
Optical excitations in hexagonal nanonetwork materials, for example,
Boron-Nitride (BN) sheets and nanotubes, are investigated theoretically. The
bonding of BN systems is positively polarized at the B site, and is negatively
polarized at the N site. There is a permanent electric dipole moment along the
BN bond, whose direction is from the B site to the N site. When the exciton
hopping integral is restricted to the nearest neighbors, the flat band of the
exciton appears at the lowest energy. The higher optical excitations have
excitation bands similar to the electronic bands of graphene planes and carbon
nanotubes. The symmetry of the flat exciton band is optically forbidden,
indicating that the excitons related to this band will show quite long lifetime
which will cause strong luminescence properties.Comment: 4 pages; 3 figures; proceedings of "XVIth International Winterschool
on Electronic Properties of Novel Materials (IWEPNM2002)
BN domains included into carbon nanotubes: role of interface
We present a density functional theory study on the shape and arrangement of
small BN domains embedded into single-walled carbon nanotubes. We show a strong
tendency for the BN hexagons formation at the simultaneous inclusion of B and N
atoms within the walls of carbon nanotubes. The work emphasizes the importance
of a correct description of the BN-C frontier. We suggest that BN-C interface
will be formed preferentially with the participation of N-C bonds. Thus, we
propose a new way of stabilizing the small BN inclusions through the formation
of nitrogen terminated borders. The comparison between the obtained results and
the available experimental data on formation of BN plackets within the single
walled carbon nanotubes is presented. The mirror situation of inclusion of
carbon plackets within single walled BN nanotubes is considered within the
proposed formalism. Finally, we show that the inclusion of small BN plackets
inside the CNTs strongly affects the electronic character of the initial
systems, opening a band gap. The nitrogen excess in the BN plackets introduces
donor states in the band gap and it might thus result in a promising way for
n-doping single walled carbon nanotubes
Anomalous Doping Effects on Charge Transport in Graphene Nanoribbons
We present first-principles calculations of quantum transport in chemically
doped graphene nanoribbons with a width of up to 4 nm. The presence of boron
and nitrogen impurities is shown to yield resonant backscattering, whose
features are strongly dependent on the symmetry and the width of the ribbon, as
well as the position of the dopants. Full suppression of backscattering is
obtained on the pi-pi* plateau when the impurity preserves the mirror symmetry
of armchair ribbons. Further, an unusual acceptor-donor transition is observed
in zig-zag ribbons. These unconventional doping effects could be used to design
novel types of switching devices.Comment: Accepted in Physical Review Letter
Identification of Electron Donor States in N-doped Carbon Nanotubes
Nitrogen doped carbon nanotubes have been synthesized using pyrolysis and
characterized by Scanning Tunneling Spectroscopy and transmission electron
microscopy. The doped nanotubes are all metallic and exhibit strong electron
donor states near the Fermi level. Using tight-binding and ab initio
calculations, we observe that pyridine-like N structures are responsible for
the metallic behavior and the prominent features near the Fermi level. These
electron rich structures are the first example of n-type nanotubes, which could
pave the way to real molecular hetero-junction devices.Comment: 5 pages, 4 figures, revtex, submitted to PR
Stochastic Heterostructures in B/N-Doped Carbon Nanotubes
Carbon nanotubes are one-dimensional and very narrow. These obvious facts
imply that under doping with boron and nitrogen, microscopic doping
inhomogeneity is much more important than for bulk semiconductors. We consider
the possibility of exploiting such fluctuations to create interesting devices.
Using self-consistent tight-binding (SCTB), we study heavily doped highly
compensated nanotubes, revealing the spontaneous formation of structures
resembling chains of random quantum dots, or nano-scale diode-like elements in
series. We also consider truly isolated impurities, revealing simple scaling
properties of bound state sizes and energies.Comment: 4 pages RevTeX, 4 PostScript figure
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