291 research outputs found
Multi-shell gold nanowires under compression
Deformation properties of multi-wall gold nanowires under compressive loading
are studied. Nanowires are simulated using a realistic many-body potential.
Simulations start from cylindrical fcc(111) structures at T=0 K. After
annealing cycles axial compression is applied on multi-shell nanowires for a
number of radii and lengths at T=300 K. Several types of deformation are found,
such as large buckling distortions and progressive crushing. Compressed
nanowires are found to recover their initial lengths and radii even after
severe structural deformations. However, in contrast to carbon nanotubes
irreversible local atomic rearrangements occur even under small compressions.Comment: 1 gif figure, 5 ps figure
Structural stability and energetics of single-walled carbon nanotubes under uniaxial strain
A (10x10) single-walled carbon nanotube consisting of 400 atoms with 20
layers is simulated under tensile loading using our developed O(N) parallel
tight-binding molecular-dynamics algorithms. It is observed that the simulated
carbon nanotube is able to carry the strain up to 122% of the relaxed tube
length in elongation and up to 93% for compression. Young s modulus, tensile
strength, and the Poisson ratio are calculated and the values found are 0.311
TPa, 4.92 GPa, and 0.287, respectively. The stress-strain curve is obtained.
The elastic limit is observed at a strain rate of 0.09 while the breaking point
is at 0.23. The frequency of vibration for the pristine (10x10) carbon nanotube
in the radial direction is 4.71x10^3 GHz and it is sensitive to the strain
rate.Comment: 11 pages, 8 figure
Extreme structure and spontaneous lift of spin degeneracy in doped perforated bilayer graphenes
Extreme structure and spin states of doped and undoped perforated bigraphenes was studied using DFT simulations. It was found that folded nanopores possess extremely high curvature of 0.34 Å−1. Dramatic structural deformation causes severe changes of the chemical properties of carbon atoms localized at the nanopores converting the folded edges to local oxidative fragments. It was found that asymmetrical coordination of either Li, Ca, or Al to the nanopores is coupled with electron transfer from metal to edge carbon atoms and breakdown of local inversion symmetry. Li-, Ca-, and Al-doped perforated AA bigraphene revealed ferromagnetic spin ordering with magnetic moments of 0.38, 0.14, and 0.32μB/unit cell, respectively, and spin polarization energy gain of 0.037eV for Ca-doped superlattice. It was shown that ferromagnetic spin ordering of bigraphene nanopores contradicts to the Nagaoka's theorem, which excludes strong electron correlations as a reason of spin polarization. Spontaneous lift of spin degeneracy was interpreted in terms of perturbing intense local electrostatic fields from extra electron charges localized at the nanopore edges, coupled with breakdown of space inversion and local translation invariances. It was shown that spin energy splitting is proportional to the matrix elements calculated on Bloch states with opposite wavevectors and perturbing electrostatic fields
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.
Optoelectronic properties of a photosystem I - carbon nanotube hybrid system
The photoconductance properties of photosystem I (PSI) covalently bound to
carbon nanotubes (CNTs) are measured. We demonstrate that the PSI forms active
electronic junctions with the CNTs enabling control of the CNTs
photoconductance by the PSI. In order to electrically contact the photoactive
proteins, a cysteine mutant is generated at one end of the PSI by genetic
engineering. The CNTs are covalently bound to this reactive group using
carbodiimide chemistry. We detect an enhanced photoconductance signal of the
hybrid material at photon wavelengths resonant to the absorption maxima of the
PSI compared to nonresonant wavelengths. The measurements prove that it is
feasible to integrate photosynthetic proteins into optoelectronic circuits at
the nanoscale
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
Nonlinear resonance in a three-terminal carbon nanotube resonator
The RF-response of a three-terminal carbon nanotube resonator coupled to
RF-transmission lines is studied by means of perturbation theory and direct
numerical integration. We find three distinct oscillatory regimes, including
one regime capable of exhibiting very large hysteresis loops in the frequency
response. Considering a purely capacitive transduction, we derive a set of
algebraic equations which can be used to find the output power (S-parameters)
for a device connected to transmission lines with characteristic impedance
.Comment: 16 pages, 8 figure
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
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
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