984 research outputs found
Molecular Simulation of MoS2 Exfoliation.
A wide variety of two-dimensional layered materials are synthesized by liquid-phase exfoliation. Here we examine exfoliation of MoS2 into nanosheets in a mixture of water and isopropanol (IPA) containing cavitation bubbles. Using force fields optimized with experimental data on interfacial energies between MoS2 and the solvent, multimillion-atom molecular dynamics simulations are performed in conjunction with experiments to examine shock-induced collapse of cavitation bubbles and the resulting exfoliation of MoS2. The collapse of cavitation bubbles generates high-speed nanojets and shock waves in the solvent. Large shear stresses due to the nanojet impact on MoS2 surfaces initiate exfoliation, and shock waves reflected from MoS2 surfaces enhance exfoliation. Structural correlations in the solvent indicate that shock induces an ice VII like motif in the first solvation shell of water
Growth of carbon nanotubes on quasicrystalline alloys
We report on the synthesis of carbon nanotubes on quasicrystalline alloys.
Aligned multiwalled carbon nanotubes (MWNTs) on the conducting faces of
decagonal quasicrystals were synthesized using floating catalyst chemical vapor
deposition. The alignment of the nanotubes was found perpendicular to the
decagonal faces of the quasicrystals. A comparison between the growth and tube
quality has also been made between tubes grown on various quasicrystalline and
SiO2 substrates. While a significant MWNT growth was observed on decagonal
quasicrystalline substrate, there was no significant growth observed on
icosahedral quasicrystalline substrate. Raman spectroscopy and high resolution
transmission electron microscopy (HRTEM) results show high crystalline nature
of the nanotubes. Presence of continuous iron filled core in the nanotubes
grown on these substrates was also observed, which is typically not seen in
MWNTs grown using similar process on silicon and/or silicon dioxide substrates.
The study has important implications for understanding the growth mechanism of
MWNTs on conducting substrates which have potential applications as heat sinks
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
Low frequency Raman studies of multi-wall carbon nanotubes: experiments and theory
In this paper, we investigate the low frequency Raman spectra of multi-wall
carbon nanotubes (MWNT) prepared by the electric arc method. Low frequency
Raman modes are unambiguously identified on purified samples thanks to the
small internal diameter of the MWNT. We propose a model to describe these
modes. They originate from the radial breathing vibrations of the individual
walls coupled through the Van der Waals interaction between adjacent concentric
walls. The intensity of the modes is described in the framework of bond
polarization theory. Using this model and the structural characteristics of the
nanotubes obtained from transmission electron microscopy allows to simulate the
experimental low frequency Raman spectra with an excellent agreement. It
suggests that Raman spectroscopy can be as useful regarding the
characterization of MWNT as it is in the case of single-wall nanotubes.Comment: 4 pages, 2 eps fig., 2 jpeg fig., RevTex, submitted to Phys. Rev.
Switching Mechanism in Single-Layer Molybdenum Disulfide Transistors: an Insight into Current Flow across Schottky Barriers
In this article, we study the properties of metal contacts to single-layer
molybdenum disulfide (MoS2) crystals, revealing the nature of switching
mechanism in MoS2 transistors. On investigating transistor behavior as contact
length changes, we find that the contact resistivity for metal/MoS2 junctions
is defined by contact area instead of contact width. The minimum gate dependent
transfer length is ~0.63 {\mu}m in the on-state for metal (Ti) contacted
single-layer MoS2. These results reveal that MoS2 transistors are Schottky
barrier transistors, where the on/off states are switched by the tuning the
Schottky barriers at contacts. The effective barrier heights for source and
drain barriers are primarily controlled by gate and drain biases, respectively.
We discuss the drain induced barrier narrowing effect for short channel
devices, which may reduce the influence of large contact resistance for MoS2
Schottky barrier transistors at the channel length scaling limit.Comment: ACS Nano, ASAP (2013
Fabrication and Experimental Analysis of Axially Oriented Nanofibers
A novel design of a laboratory built axially rotating collector (ARC) having capability to align electrospun nanofibers have been described. A detailed morphological comparison of such nanofibers orientation and their geometry is done using scanning electron microscopy (SEM). For comparison various polymeric solutions were electrospun on conventional static collector as well as ARC. The average diameter of polyvinyl alcohol (PVA) nanofibers was found to be 250 nm while polycaprolactone (PCL) nanofibers were found to be within a range of 600–800 nm. Conducting nanoparticles such as graphene and multi-walled carbon nanotubes (MWNTs) mixed with polymer solutions shown to have a significant influence on the overall geometry of these nanofibers and their diameter distribution. It is evident from the SEM analysis that both graphene and MWNTs in polymer solution play a crucial role in achieving a uniform diameter of nanofibers. Lastly, the formation of the aligned nanofibers using ARC has been mathematically modeled and the electromagnetic field governing the process has been simulated
Bundling up carbon nanotubes through Wigner defects
We show, using ab initio total energy density functional theory, that the
so-called Wigner defects, an interstitial carbon atom right besides a vacancy,
which are present in irradiated graphite can also exist in bundles of carbon
nanotubes. Due to the geometrical structure of a nanotube, however, this defect
has a rather low formation energy, lower than the vacancy itself, suggesting
that it may be one of the most important defects that are created after
electron or ion irradiation. Moreover, they form a strong link between the
nanotubes in bundles, increasing their shear modulus by a sizeable amount,
clearly indicating its importance for the mechanical properties of nanotube
bundles.Comment: 5 pages and 4 figure
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