Related papers: van der Waals coupling in atomically doped carbon …
We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…
The non-local van der Waals density functional (vdW-DF) has had tremendous success since its inception in 2004 due to its constraint-based formalism that is rigorously derived from a many-body starting point. However, while vdW-DF can…
Interplay between structure and function in atomically thin crystalline nanoribbons is sensitive to their conformations yet the ability to prescribe them is a formidable challenge. Here, we report a novel paradigm for controlled nucleation…
We study the interfacial structure, stability, and elastic properties of composite carbon films containing nanotubes. Our Monte Carlo simulations show that Van der Waals forces play a vital role in shaping up the interfacial geometry,…
Using a recently obtained (general) formula for the interaction energy between an excited and a ground-state atom (Sherkunov Y 2007 Phys. Rev. A 75 012705), we consider the interaction energy between two such atoms near the interface…
The interaction of an ensemble of $N$ two-level atoms with a single mode electromagnetic field is described by the Tavis-Cummings model. There, the collectively enhanced light-matter coupling strength is given by $g_N = \sqrt{N} \bar{g}_1$,…
Repulsive short-range and attractive long-range van der Waals (vdW) forces have an appreciable role in the behavior of extended molecular systems. When using empirical force fields - the most popular computational methods applied to such…
Electrical control of magnetism in a two-dimensional (2D) semiconductor is of great interest for emerging nanoscale low-dissipation spintronic devices. Here, we propose a general approach of tuning magnetic coupling and anisotropy of a van…
High pressure Raman experiments were performed on bundled double wall carbon nanotubes (DWCNTs). We observe peculiar regularity in the strength of the inner-outer tube (intratube) interaction, which is attributed to the interplay between…
Exploring the role of van der Waals (vdW) forces on the adsorption of molecules on extended metal surfaces has become possible in recent years thanks to exciting developments in density functional theory (DFT). Among these newly developed…
In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \textit{ab initio} molecular dynamics (AIMD). From an analysis of radial distribution…
The dependence of the energy of interwall interaction in double-walled carbon nanotubes (DWNT) on the relative position of walls has been calculated using the density functional method. This dependence is used to evaluate forces that are…
Stacking and twisting 2D van der Waals (vdW) layers have become versatile platforms to tune electron correlation. These platforms rely on exfoliating vdW materials down to a single and few vdW layers. We calculate the intrinsic…
Van der Waals (vdW) materials are becoming increasingly popular in scientific and industrial applications because of their unique mixture of record electronic, optical, and mechanical properties. However, nanostructuring of vdW materials is…
Weinvestigate the generation of antibunching photons and photon pairs in a two-atom cavity QED system leveraging interatomic van der Waals (vdW) interaction. We show that the vdW interaction shifts the two-atom excited state, enabling the…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
We provide a simple scheme for predicting the electronic structure of van-der-Waals bound systems, based on the mere knowledge of the electronic structure of the subunits. We demonstrate this with the example of nano-peapods, consisting of…
The interaction of water molecules with metal surfaces is typically weak and as a result van der Waals (vdW) forces can be expected to be of importance. Here we account for the systematic poor treatment of vdW forces in most popular density…
We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…
Interlayer van der Waals (vdW) coupling is generic in two-dimensional materials such as graphene and transition metal dichalcogenides, which can induce very low-energy phonon modes. Using high-resolution inelastic hard x-ray scattering, we…