302 research outputs found
Single- and multi-walled carbon nanotubes viewed as elastic tubes with Young's moduli dependent on layer number
The complete energy expression of a deformed single-walled carbon nanotube
(SWNT) is derived in the continuum limit from the local density approximation
model proposed by Lenosky {\it et al.} \lbrack Nature (London) {\bf 355}, 333
(1992)\rbrack and shows to be content with the classic shell theory by which
the Young's modulus, the Poisson ratio and the effective wall thickness of
SWNTs are obtained as TPa, , , respectively.
The elasticity of a multi-walled carbon nanotube (MWNT) is investigated as the
combination of the above SWNTs of layer distance and the
Young's modulus of the MWNT is found to be an apparent function of the number
of layers, , varying from 4.70TPa to 1.04TPa for N=1 to .Comment: 4 pages, 1 figur
Polyelectrolyte microcapsules as a tool to enhance photosensitizing effect of chlorin E6
The inclusion of chlorin E6 in polymer capsules reduced dark toxicity and increased the photosensitizing effect compared to the free form of ClE
Atomistic Simulations of Nanotube Fracture
The fracture of carbon nanotubes is studied by atomistic simulations. The
fracture behavior is found to be almost independent of the separation energy
and to depend primarily on the inflection point in the interatomic potential.
The rangle of fracture strians compares well with experimental results, but
predicted range of fracture stresses is marketly higher than observed. Various
plausible small-scale defects do not suffice to bring the failure stresses into
agreement with available experimental results. As in the experiments, the
fracture of carbon nanotubes is predicted to be brittle. The results show
moderate dependence of fracture strength on chirality.Comment: 12 pages, PDF, submitted to Phy. Rev.
Ab-initio structural, elastic, and vibrational properties of carbon nanotubes
A study based on ab initio calculations is presented on the estructural,
elastic, and vibrational properties of single-wall carbon nanotubes with
different radii and chiralities. We use SIESTA, an implementation of
pseudopotential-density-functional theory which allows calculations on systems
with a large number of atoms per cell. Different quantities like bond
distances, Young moduli, Poisson ratio and the frequencies of different phonon
branches are monitored versus tube radius. The validity of expectations based
on graphite is explored down to small radii, where some deviations appear
related to the curvature effects. For the phonon spectra, the results are
compared with the predictions of the simple zone-folding approximation. Except
for the known defficiencies of this approximation in the low-frequency
vibrational regions, it offers quite accurate results, even for relatively
small radii.Comment: 13 pages, 7 figures, submitted to Phys. Rev. B (11 Nov. 98
Coil Formation in Multishell Carbon Nanotubes: Competition between Curvature Elasticity and Interlayer Adhesion
To study the shape formation process of carbon nanotubes, a string equation
describing the possible existing shapes of the axis-curve of multishell carbon
tubes (MCTs) is obtained in the continuum limit by minimizing the shape energy,
that is the difference between the MCT energy and the energy of the
carbonaceous mesophase (CM). It is shown that there exists a threshold relation
of the outmost and inmost radii, that gives a parameter regime in which a
straight MCT will be bent or twisted. Among the deformed shapes, the regular
coiled MCTs are shown being one of the solutions of the string equation. In
particular,the optimal ratio of pitch and radius for such a coil is
found to be equal to , which is in good agreement with recent
observation of coil formation in MCTs by Zhang et al.Comment: RevTeX, no figure, 12 pages, to appear in Phys. Rev. Let
Dislocations and Grain Boundaries in Two-Dimensional Boron Nitride
A new dislocation structure-square-octagon pair (4|8) is discovered in
two-dimensional boron nitride (h-BN), via first-principles calculations. It has
lower energy than corresponding pentagon-heptagon pairs (5|7), which contain
unfavorable homo-elemental bonds. Based on the structures of dislocations,
grain boundaries (GB) in BN are investigated. Depending on the tilt angle of
grains, GB can be either polar (B-rich or N-rich), constituted by 5|7s, or
un-polar, composed of 4|8s. The polar GBs carry net charges, positive at B-rich
and negative at N-rich ones. In contrast to GBs in graphene which generally
impede the electronic transport, polar GBs have smaller bandgap compared to
perfect BN, which may suggest interesting electronic and optic applications
Conductance of Distorted Carbon Nanotubes
We have calculated the effects of structural distortions of armchair carbon
nanotubes on their electrical transport properties. We found that the bending
of the nanotubes decreases their transmission function in certain energy ranges
and leads to an increased electrical resistance. Electronic structure
calculations show that these energy ranges contain localized states with
significant - hybridization resulting from the increased curvature
produced by bending. Our calculations of the contact resistance show that the
large contact resistances observed for SWNTs are likely due to the weak
coupling of the NT to the metal in side bonded NT-metal configurations.Comment: 5 pages RevTeX including 4 figures, submitted to PR
The strain energy and Young's Moduli of single-wall Carbon nanotubules calculated from the electronic energy-band theory
The strain energies in straight and bent single-walled carbon nanotubes
(SWNTs) are calculated by taking account of the total energy of all the
occupied band electrons. The obtained results are in good agreement with
previous theoretical studies and experimental observations. The Young's modulus
and the effective wall thickness of SWNT are obtained from the bending strain
energies of SWNTs with various cross-sectional radii. The repulsion potential
between ions contributes the main part of the Young's modulus of SWNT.
The wall thickness of SWNT comes completely from the overlap of electronic
orbits, and is approximately of the extension of
orbit of carbon atom. Both the Young's modulus and the wall thickness
are independent of the radius and the helicity of SWNT, and insensitive to the
fitting parameters.
The results show that continuum elasticity theory can serve well to describe
the mechanical properties of SWNTs.Comment: 12 pages, 2 figure
Specific heats of dilute neon inside long single-walled carbon nanotube and related problems
An elegant formula for coordinates of carbon atoms in a unit cell of a
single-walled nanotube (SWNT) is presented and the potential of neon (Ne)
inside an infinitely long SWNT is analytically derived out under the condition
of the Lennard-Jones potential between Ne and carbon atoms.
Specific heats of dilute Ne inside long (20, 20) SWNT are calculated at
different temperatures. It is found that Ne exhibits 3-dimensional (3D) gas
behavior at high temperature but behaves as 2D gas at low temperature.
Especially, at ultra low temperature, Ne inside (20, 20) nanotubes behaves as
lattice gas. A coarse method to determine the characteristic temperature
for low density gas in a potential is put forward. If
, we just need to use the classical statistical
mechanics without solving the Shr\"{o}dinger equation to consider the thermal
behavior of gas in the potential. But if , we
must solve the Shr\"{o}dinger equation. For Ne in (20,20) nanotube, we obtain
K.Comment: 14 pages, 7 figure
Performance of Monolayer Graphene Nanomechanical Resonators with Electrical Readout
The enormous stiffness and low density of graphene make it an ideal material
for nanoelectromechanical (NEMS) applications. We demonstrate fabrication and
electrical readout of monolayer graphene resonators, and test their response to
changes in mass and temperature. The devices show resonances in the MHz range.
The strong dependence of the resonant frequency on applied gate voltage can be
fit to a membrane model, which yields the mass density and built-in strain.
Upon removal and addition of mass, we observe changes in both the density and
the strain, indicating that adsorbates impart tension to the graphene. Upon
cooling, the frequency increases; the shift rate can be used to measure the
unusual negative thermal expansion coefficient of graphene. The quality factor
increases with decreasing temperature, reaching ~10,000 at 5 K. By establishing
many of the basic attributes of monolayer graphene resonators, these studies
lay the groundwork for applications, including high-sensitivity mass detectors
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