Related papers: Van der Waals interactions of parallel and concent…
We report equilibrium electric resistance R and tunneling spectroscopy dI/dV measurements obtained on single multiwall nanotubes contacted by four metallic Au fingers from above. At low temperature quantum interference phenomena dominate…
There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…
The DFT/vdW-QHO-WF method, recently developed to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function…
Lifshitz-type formulas are obtained for the van der Waals and Casimir interaction between graphene and a material plate, graphene and an atom or a molecule, and between a single-wall carbon nanotube and a plate. The reflection properties of…
We calculate density profiles of a simple model fluid in contact with a planar surface using density functional theory (DFT), in particular for the case where there is a vapour layer intruding between the wall and the bulk liquid. We apply…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
The dynamics of the one-dimensional array of the single-walled carbon nanotubes, which interact by van der Waals forces, is considered. The molecular dynamics simulation shows that both the mutual displacements of the nanotubes and the…
We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density…
We show that the usual sum of $R^{-6}$ contributions from elements separated by distance $R$ can give \emph{qualitatively} wrong results for the electromagnetically non-retarded van der Waals interaction between non-overlapping bodies. This…
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is in part motivated by the technological promise of layered…
By utilizing the current transients in scanning tunneling spectroscopy, the local interfacial electronics between multiwalled carbon nanotubes and several supporting substrates has been investigated. Voltage offsets in the tunneling spectra…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
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 separation of carbon dioxide CO$_2$ from nitrogen gas (N$_2$), the main component of flue gas, has become an emerging action to mitigate climate change. Feasible and efficient approaches to exploring the separation properties of…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
Interwall interaction energies of double-walled nanotubes (DWNTs) with long inner and short outer walls are calculated as functions of coordinates describing relative rotation and displacement of the walls using van der Waals corrected…
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…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…
The study of van der Waals (vdW) materials has seen increased interest in recent years, due to the wide range of uses for these materials because of their unique mechanical, electronic, and optical properties. This area has recently…
We present an efficient implementation of the van der Waals density functional of Dion et al [Phys. Rev. Lett. 92, 246401 (2004)], which expresses the nonlocal correlation energy as a double spacial integral. We factorize the integration…