Related papers: Polyyne Electronic and Vibrational Properties unde…
Optical dispersion spectra at energies up to 30 eV play a vital role in understanding the chirality-dependent van der Waals London dispersion interactions of single wall carbon nanotubes (SWCNTs). We use one-electron theory based…
The processing and material properties of commercial organic semiconductors, for e.g. fullerenes is largely controlled by their precise arrangements, specially intermolecular symmetries, distances and orientations, more specifically,…
Ultrathin black phosphorus, or phosphorene, is the second known elementary two-dimensional material that can be exfoliated from a bulk van der Waals crystal. Unlike graphene it is a semiconductor with a sizeable band gap and its excellent…
In the last three decades or so, we have witnessed an extraordinary progress in the research and technology of carbon-based nanomaterials. Among the peculiar highlights are the discoveries of fullerene, the carbon nanotubes and the…
We predict new forms of carbon consisting of one and two dimensional networks of interlinked single wall carbon nanotubes, some of which are energetically more stable than van der Waals packing of the nanotubes on a hexagonal lattice. These…
Grain boundaries are commonly observed in carbon nanostructures, but their influence on thermal and electric properties are still not completely understood. Using a combined approach of density functional tight-binding theory and…
The van der Walls interaction between a carbon nanotubes sheet (CNTS) and a rare gas atom, is studied using both atomistic and continuum approaches. We present analytical expressions for the van der Waals energy of continuous nanotubes…
In the present work, the calculations have been performed for dispersion interaction between heavy elements (Zn$^+$, Cd$^+$, Hg$^+$, Pb$^+$, Zn, Cd, Hg, and Pb) with graphene and carbon nanotubes by evaluating van der Waals $C_3$…
A first-principles investigation of the electronic and quantum transport properties of double-walled carbon nanotubes doped with nitrogen and boron atoms is presented. Concentric nanotube sidewalls separated by the typical graphitic van der…
Nano-diameter tubules made of folded graphitic sheets have drawn the attention of physicists ever since the advent of fullerene research. These are interesting because of their conductivity (depends upon chirality) as well as their…
Linear carbon-based materials such as polyyne and cumulene oligomers provide a versatile platform for nano-physics and engineering. Direct gap quasi-1D polyyne structures are promising for the observation of strong and unusual excitonic…
Raman excitation and emission spectra for the radial breathing mode (RBM) are reported, together with a preliminary analysis. From the position of the peaks on the two-dimensional plot of excitation resonance energy against Raman shift, the…
We investigated the electronic and structural properties of the infinite linear carbon chain (carbyne) using density functional theory (DFT) and the random phase approximation (RPA) to the correlation energy. The studies are performed in…
The Lifshitz-type formulas describing the free energy and the force of the van der Waals interaction between an atom (molecule) and a single-wall carbon nanotube are obtained. The single-wall nanotube is considered as a cylindrical sheet…
A continuous model of double-walled carbon nanotube (DWCNT) low-frequency dynamics was constructed. In the frame of the approach proposed formation of a DWCNT low-frequency phonon spectrum from the ones of corresponding single-walled carbon…
We formulate and study the effective low-energy quantum theory of interacting long-wavelength acoustic phonons in carbon nanotubes within the framework of continuum elasticity theory. A general and analytical derivation of all three- and…
We calculate the electron-phonon scattering and binding in semiconducting carbon nanotubes, within a tight binding model. The mobility is derived using a multi-band Boltzmann treatment. At high fields, the dominant scattering is inter-band…
Phonon polaritons (PhPs) -- light coupled to lattice vibrations -- in polar van der Waals (vdW) crystals are promising candidates for controlling the flow of energy at the nanoscale due to their strong field confinement, anisotropic…
The two kinds of carbyne, i.e., cumulene and polyyne, are investigated by the first principles, where the mechanical properties, electronic structure, optical and phonon properties of the two carbynes are calculated. The results on the…
Raman scattering measurements are performed on benzene and a number of $p$-oligophenyls including biphenyl, $p$-terphenyl, $p$-quaterphenyl, $p$-quinquephenyl, and $p$-sexiphenyl at ambient conditions. The vibrational modes of the intra-…