568 research outputs found
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
Theoretical Study of One-dimensional Chains of Metal Atoms in Nanotubes
Using first-principles total-energy pseudopotential calculations, we have
studied the properties of chains of potassium and aluminum in nanotubes. For BN
tubes, there is little interaction between the metal chains and the tubes, and
the conductivity of these tubes is through carriers located at the inner part
of the tube. In contrast, for small radius carbon nanotubes, there are two
types of interactions: charge-transfer (dominant for alkali atoms) leading to
strong ionic cohesion, and hybridization (for multivalent metal atoms)
resulting in a smaller cohesion. For Al-atomic chains in carbon tubes, we show
that both effects contribute. New electronic properties related to these
confined atomic chains of metal are analyzed.Comment: 12 pages + 3 figure
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
Size, Shape and Low Energy Electronic Structure of Carbon Nanotubes
A theory of the long wavelength low energy electronic structure of
graphite-derived nanotubules is presented. The propagating electrons are
described by wrapping a massless two dimensional Dirac Hamiltonian onto a
curved surface. The effects of the tubule size, shape and symmetry are included
through an effective vector potential which we derive for this model. The rich
gap structure for all straight single wall cylindrical tubes is obtained
analytically in this theory, and the effects of inhomogeneous shape
deformations on nominally metallic armchair tubes are analyzed.Comment: 5 pages, 3 postscript figure
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
Model for the on-site matrix elements of the tight-binding hamiltonian of a strained crystal: Application to silicon, germanium and their alloys
We discuss a model for the on-site matrix elements of the sp3d5s*
tight-binding hamiltonian of a strained diamond or zinc-blende crystal or
nanostructure. This model features on-site, off-diagonal couplings between the
s, p and d orbitals, and is able to reproduce the effects of arbitrary strains
on the band energies and effective masses in the full Brillouin zone. It
introduces only a few additional parameters and is free from any ambiguities
that might arise from the definition of the macroscopic strains as a function
of the atomic positions. We apply this model to silicon, germanium and their
alloys as an illustration. In particular, we make a detailed comparison of
tight-binding and ab initio data on strained Si, Ge and SiGe.Comment: Submitted to Phys. Rev.
Electric Polarization of Heteropolar Nanotubes as a Geometric Phase
The three-fold symmetry of planar boron nitride, the III-V analog to
graphene, prohibits an electric polarization in its ground state, but this
symmetry is broken when the sheet is wrapped to form a BN nanotube. We show
that this leads to an electric polarization along the nanotube axis which is
controlled by the quantum mechanical boundary conditions on its electronic
states around the tube circumference. Thus the macroscopic dipole moment has an
{\it intrinsically nonlocal quantum} mechanical origin from the wrapped
dimension. We formulate this novel phenomenon using the Berry's phase approach
and discuss its experimental consequences.Comment: 4 pages with 3 eps figures, updated with correction to Eqn (9
Tunable adsorption on carbon nanotubes
We investigated the adsorption of a single atom, hydrogen and aluminum, on
single wall carbon nanotubes from first-principles. The adsorption is
exothermic, and the associated binding energy varies inversely as the radius of
the zigzag tube. We found that the adsorption of a single atom and related
properties can be modified continuously and reversibly by the external radial
deformation. The binding energy on the high curvature site of the deformed tube
increases with increasing radial deformation. The effects of curvature and
radial deformation depend on the chirality of the tube.Comment: To be appear in Physical Review Letter
Low Energy Properties of the (n,n) Carbon Nanotubes
According to band theory, an ideal undoped (n,n) carbon nanotube is metallic.
We show that the electron-electron interaction causes it to become Mott
insulating with a spin gap. More interestingly, upon doping it develops
superconducting fluctuations.Comment: 5pages, 2eps figures, one reference added, final version, accepted to
PR
First-Principles Studies of Hydrogenated Si(111)--77
The relaxed geometries and electronic properties of the hydrogenated phases
of the Si(111)-77 surface are studied using first-principles molecular
dynamics. A monohydride phase, with one H per dangling bond adsorbed on the
bare surface is found to be energetically favorable. Another phase where 43
hydrogens saturate the dangling bonds created by the removal of the adatoms
from the clean surface is found to be nearly equivalent energetically.
Experimental STM and differential reflectance characteristics of the
hydrogenated surfaces agree well with the calculated features.Comment: REVTEX manuscript with 3 postscript figures, all included in uu file.
Also available at http://www.phy.ohiou.edu/~ulloa/ulloa.htm
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