We study to what extent dielectric nanoparticles prefer to self-assemble into linear chains or into more compact structures. To calculate the Van der Waals (VdW) attraction between the clusters we use the Coupled Dipole Method (CDM), which treats each atom in the nanoparticle as an inducible oscillating point dipole. The VdW attraction then results from the full many-body interactions between t...

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 functional theory exchange-correlation functionals by applying accurate non-local vdW density functionals. We have computed the adsorption of a variety of e...

The most widely used criterion for the evaluation of chemical bonding, especially of weak bonding, are interatomic distances shorter than the sum of the van der Waals radii, d(X· · ·Y)< Σr(vdW)[X,Y]. The shortcomings of these radii are, however, so serious, that illicit conclusions are easily arrived at. It is proposed to discard the ‘shorter than Σr(vdW)’ criterion altogether and to rely on al...

In this paper, we calculate the second virial coefficient for binary mixtures of Ar with CH4 and CO in order to evaluate the performance of equations of state (EOSs). The investigated EOSs are van der Waals (vdW), Redlich-Kwong (RK), Peng-Robinson (PR), Carnahan-Starling–van der Waals (CS-vdW) and Guggenheim-van der Waals (G-vdW) based on van der Waals model. In our work, we also use Dieterici ...

Formation of self-assembled chains of tetrathiafulvalene (TTF) on the Cu(100) surface has been investigated by scanning tunneling microscopy and density functional theory calculations that include semiempirical van der Waals (vdW) interaction corrections. The calculations show that the chain structures observed in the experiments can only be explained by including the vdW interactions. The mole...

Two-dimensional (2D) semiconductors such as transition metal dichalcogenides (TMDCs) and black phosphorous have drawn tremendous attention as an emerging optical material due to their unique and remarkable optical properties. In addition, the ability to create the atomically-controlled van der Waals (vdW) heterostructures enables realizing novel optoelectronic devices that are distinct from con...

The configuration of graphene nano-ribbon (GNR) assembly on carbon nanotube (CNT) and sphere is studied through theoretical modeling and molecular simulation. The GNR can spontaneously wind onto the CNT due to van der Waals (vdW) interaction and form two basic configurations: helix and scroll. The final configuration arises from the competition among three energy terms: the bending energy of th...

”Dispersion forces” [1], [2] are generally understood in the solid-state physics community to be that part of part of the non-covalent van der Waals (vdW) interaction that cannot be attributed to any permanent electric mono-or multipoles. (In the chemistry community, the whole of the non-chemically-bonded interaction is often termed the ”van der Waals” (vdW) interaction, but in the the physics ...

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 (DFT) to calculate the electronic structure and density functional perturbation theory (DFPT) with van der Waals (vdW) functionals to obtain phonon spectra. We...

As a fast emerging topic, van der Waals (vdW) heterostructures have been proposed to modify two-dimensional layered materials with desired properties, thus greatly extending the applications of these materials. In this work, the stacking characteristics, electronic structures, band edge alignments, charge density distributions and optical properties of blue phosphorene/transition metal dichalco...