73 research outputs found
Surface dangling bond states and band-lineups in hydrogen-terminated Si, Ge, and Ge/Si nanowires
We report an ab initio study of the electronic properties of surface
dangling-bond (SDB) states in hydrogen-terminated Si and Ge nanowires with
diameters between 1 and 2 nm, Ge/Si nanowire heterostructures, and Si and Ge
(111) surfaces. We find that the charge transition levels e(+/-) of SDB states
behave as a common energy reference among Si and Ge wires and Si/Ge
heterostructures, at 4.3 +/- 0.1 eV below the vacuum level. Calculations of
e(+/-) for isolated atoms indicate that this nearly constant value is a
periodic-table atomic property.Comment: 4 pages, 5 figures, two-column forma
Polarons in Carbon Nanotubes
We use ab initio total-energy calculations to predict the existence of
polarons in semiconducting carbon nanotubes (CNTs). We find that the CNTs' band
edge energies vary linearly and the elastic energy increases quadratically with
both radial and with axial distortions, leading to the spontaneous formation of
polarons. Using a continuum model parametrized by the ab initio calculations,
we estimate electron and hole polaron lengths, energies and effective masses
and analyze their complex dependence on CNT geometry. Implications of polaron
effects on recently observed electro- and opto-mechanical behavior of CNTs are
discussed.Comment: Revtex preprint format, 12 pages, 2 eps figures, source in LaTeX.
Accepted for publication in Physical Review Letter
Stability of antiphase line defects in nanometer-sized boron-nitride cones
We investigate the stability of boron nitride conical sheets of nanometer
size, using first-principles calculations. Our results indicate that cones with
an antiphase boundary (a line defect that contains either B-B or N-N bonds) can
be more stable than those without one. We also find that doping the antiphase
boundaries with carbon can enhance their stability, leading also to the
appearance of localized states in the bandgap. Among the structures we
considered, the one with the smallest formation energy is a cone with a
carbon-modified antiphase boundary that presents a spin splitting of about 0.5
eV at the Fermi level.Comment: 5 two-column pages with 2 figures Accepted for publication in
Physical Review B (vol 70, 15 Nov.
Water diffusion in carbon nanotubes for rigid and flexible models
We compared the diffusion of water confined in armchair and zigzag carbon
nanotubes for rigid and flexible water models. Using one rigid model,
TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the
number of the number of hydrogen bonds that water forms depends on the
structure of the nanotube, directly affecting the diffusion of water. The
simulation results reveal that due to the hydrophobic nature of carbon
nanotubes and the degrees of freedom imposed by the water force fields, water
molecules tend to avoid the surface of the carbon nanotube. This junction of
variables plays a central role in the diffusion of water, mainly in narrow
and/or deformed nanotubes, governing the mobility of confined water in a
non-trivial way, where the greater the degree of freedom of the water force
field, the smaller it will be mobility in confinement, as we limit the
competition between area/volume, and it no longer plays the unique role in
changing water diffusivity.Comment: 28 pages, 6 figure
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