Related papers: Polyyne Electronic and Vibrational Properties unde…
The van der Waals (vdW) interactions exist in reality universally and play an important role in physics. Here, we show the study on the mechanism of vdW interactions on phonon transport in atomic scale, which would boost developments in…
Graphene nanoribbon folds with single and double closed edges are studied using density functional theory methods. Van der Waals dispersive interactions are included via semi-empirical pairwise optimized potential. The geometrical phases of…
Vertically stacked van der Waals structures are promising platforms that enable layer engineering, opening new avenues for the quantum control of elementary excitations, including optically generated bound electron-hole pairs. Here we…
Using first-principles calculations, we study the dependence of the electronic and vibrational properties of multi-layered PbI 2 crystals on the number of layers and focus on the electronic-band structure and the Raman spectrum.…
Combining the electronic structures of two-dimensional monolayers in ultrathin hybrid nanocomposites is expected to display new properties beyond their simplex components. Here, first-principles calculations are performed to study the…
Understanding static and dynamic phenomena in complex materials at different length scales requires reliably accounting for van der Waals (vdW) interactions, which stem from long-range electronic correlations. While the important role of…
Using first-principles modeling, we investigate how phonon transport evolves in layered/van der Waals materials when going from 3D to 2D, or vice versa, by gradually pulling apart the atomic layers in graphite to form graphene. Focus is…
The analysis of the Raman scattering cross section of the radial breathing modes of double-wall carbon nanotubes allowed to determine the optical transitions of the inner tubes. The Raman lines are found to cluster into species with similar…
We derive the complete form of the van der Waals dispersion interaction between two infinitely long anisotropic semiconducting/insulating thin cylinders at all separations. The derivation is based on the general theory of dispersion…
The features of phonon spectra and their effect on the vibrational heat capacity of linear chains of inert gas atoms adsorbed onto a substrate, which is the surface of nanotubes bound to a nanobundle. The influence of the substrate results…
Raman spectroscopy reveals chemically specific information and provides label-free insight into the molecular world. However, the signals are intrinsically weak and call for enhancement techniques. Here, we demonstrate Purcell enhancement…
The extreme instability and strong chemical activity of carbyne, the infinite sp1 hybridized carbon chain, are responsible for its low possibility to survive in ambient conditions. Therefore, much less has been possible to explore about…
Many calculations require a simple classical model for the interactions between sp^2-bonded carbon atoms, as in graphene or carbon nanotubes. Here we present a new valence force model to describe these interactions. The calculated phonon…
We use an atom-atom potential between carbon atoms to obtain an interaction potential between nanotubes (assumed rigid), thereby calculating the cohesive energy of a bunch of nanotubes in hexagonal two dimensional packing. The model…
Complex van der Waals heterostructures from layered molecular stacks are promising optoelectronic materials offering means to efficient, modular charge separation and collection layers. The effect of stacking in the electrodynamics of such…
Carbon Atomic Wires (CAWs) are finite linear chains of sp-hybridized carbon atoms. Here the electrochemical reduction of CAWs in the form of polyynes (i.e. with alternated single-triple bonds) is reported. Upon applying a reducing potential…
Two-dimensional (2D) hybrid sp-sp2 carbon systems are an appealing subject for science and technology. For these materials, topology and structure significantly affect electronic and vibrational properties. We investigate here by periodic…
Large variations of up to two orders of magnitude are observed in the Raman intensity of pristine, suspended quasi-metallic single-walled carbon nanotubes in response to applied gate potentials. No change in the resonance condition is…
We have performed a theoretical analysis of the operational characteristics of a carbon-nanotube-based three-terminal nanorelay. We show that short range and van der Waals forces have a significant impact on the characteristics of the relay…
The van der Waals and Casimir interactions of a hydrogen atom (molecule) with a single-walled and a multiwalled carbon nanotubes are compared. It is shown that the macroscopic concept of graphite dielectric permittivity is already…