Related papers: Triplet absorption in carbon nanotubes: a TD-DFT s…
We use classical molecular dynamics simulations to study the collapse of single (SWNT) and double-walled (DWNT) carbon nanotube bundles under hydrostatic pressure. The collapse pressure (pc) varies as 1/R^3, where R is the SWNT radius or…
Single-walled carbon nanotubes are promising nanoelectronic materials but face long-standing challenges including production of pure semiconducting SWNTs and integration into ordered structures. Here, highly pure semiconducting…
We use density functional computations to study the size effects on the structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4-44 \AA. It is found that the structural…
Optical-absorption cross-sections and energy-loss spectra of aligned multishell carbon nanotubes are investigated, on the basis of photonic band-structure calculations. A local graphite-like dielectric tensor is assigned to every point of…
We present a general approach to the computational design of nanostructured chemical sensors. The scheme is based on identification and calculation of microscopic descriptors (design parameters) which are used as input to a thermodynamic…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…
By sequential feeding of catalyst materials, it is revealed that the active growth sites are at the bottom of the carbon nanotubes (CNTs), and that catalyst particles are constantly encapsulated into nanotubes from the bottom. This gives a…
Temperature dependent conformations of linear polymer molecules adsorbed at carbon nanotube (CNT) interfaces are investigated through molecule dynamics simulations. Model polyethylene (PE) molecules are shown to have selective conformations…
The measured capacitance, modulus and strength of carbon nanotube-polyaniline (CNT-PANI) composite electrodes render them promising candidates for structural energy storage devices. Here, CNT-PANI composite electrodes are manufactured with…
In the present work, the morphology and the electrical and thermal conduction properties of co-continuous poly(vinylidene fluoride) (PVDF), maleated polypropylene (PPgMA) and multiwall carbon nanotubes (CNT) nanostructured blends are…
We investigate the adsorption of the nucleic acid bases, adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) on the outer wall of a high curvature semiconducting single-walled boron nitride nanotube (BNNT) by first principles…
Transistors incorporating single-wall carbon nanotubes (CNTs) as the channel material are used in a variety of electronics applications. However, a competitive CNT-based technology requires the precise placement of CNTs at predefined…
Carbon dots (CDs) are renowned for their bright and tunable photoluminescence (PL), stability, and biocompatibility, yet it remains challenging to link their heterogeneous structures to their spectroscopic properties. This study utilizes…
Sensing technologies have been under research and development for their varied applications from microelectronics to space exploration. With the end of Moores law in sight, there is growing demand for shrinking materials and improving…
The advancements of nanomaterials or nanostructures have enabled the possibility of fabricating multifunctional materials that hold great promises in engineering applications. The carbon nanotube (CNT)-based nanostructure is one…
Careful research on different materials reveals that the material properties are mostly affected by the size of it. Material size down to nanometer scale exhibits some remarkable properties, resulting in unique physical and chemical…
Carbon nanotubes (CNTs) are stiff, all-carbon macromolecules with diameters as small as one nanometer and few microns long. Solutions of CNTs in chlorosulfonic acid (CSA) follow the phase behavior of rigid rod polymers interacting via a…
For single-walled carbon nanotube (SWNT) field effect transistors, vertical scaling of high k dielectrics by atomic layer deposition (ALD) currently stands at ~8nm with subthreshold swing S~70-90 mV/decade at room temperature. ALD on…
Carbon nanotubes are a good realization of one-dimensional crystals where basic science and potential nanodevice applications merge. Defects are known to modify the electrical resistance of carbon nanotubes. They can be present in as-grown…
For sparse materials like graphitic systems and carbon nanotubes the standard density functional theory (DFT) faces significant problems because it cannot accurately describe the van der Waals interactions that are essential to the…