Dislocations are topological line defects in three-dimensional crystals. Same-sign dislocations repel according to Frank's rule |b1 + b2|(2) > |b1|(2) + |b2|(2). This rule is broken for dislocations in van der Waals (vdW) layers, which possess crystallographic Burgers vector as ordinary dislocations but feature "surface ripples" due to the ease of bending and weak vdW adhesion of the atomic lay...

Blue phosphorene (BlueP) is a graphene-like phosphorus nanosheet which was synthesized very recently for the first time [Nano Lett., 2016, 16, 4903-4908]. The combination of electronic properties of two different two-dimensional materials in an ultrathin van der Waals (vdW) vertical heterostructure has been proved to be an effective approach to the design of novel electronic and optoelectronic ...

This work presents increasing evidence that many-body van der Waals (vdW) dispersion interactions play a crucial role in the structure, stability, and function of a wide variety of systems in biology, chemistry, and physics. We start by deriving both pairwise and many-body interatomic methods for computing the dispersion energy by considering a system of coupled quantum harmonic oscillators (QH...

It was established that the cytosine·thymine (C·T) mismatched DNA base pair with cis-oriented N1H glycosidic bonds has propeller-like structure (|N3C4C4N3| = 38.4°), which is stabilized by three specific intermolecular interactions-two antiparallel N4H…O4 (5.19 kcal mol(-1)) and N3H…N3 (6.33 kcal mol(-1)) H-bonds and a van der Waals (vdW) contact O2…O2 (0.32 kcal mol(-1)). The C·T base mispair ...

Using molecular dynamics simulations, we have investigated the effect of embedding nanoclusters of radius 3-7 Å on the dynamical and mechanical properties of 1,4-cispolybutadiene melts. To see the effect of polymer-nanocluster interaction strength on the bulk modulus, the van der Waals interactions (vdW) between the polymer chain and nanocluster have been varied from weak to very stong while ke...

The details of a density functional that includes van der Waals (vdW) interactions are presented. In particular we give some key steps of the transition from a form for fully planar systems [Phys. Rev. B 62, 6997 (2000)] to a procedure for realistic layered compounds that have planar symmetry only on large distance scales, and which have strong covalent bonds within the layers. It is shown that...

The interlayer sliding potential of multilayered hexagonal boron nitride (h-BN) and graphene is investigated using density-functional theory including many-body van der Waals (vdW) interactions. We find that interlayer sliding constraints can be employed to tune the contribution of electrostatic interactions and dispersive forces to the sliding energy profile, ultimately leading to different sl...

In Table S1, the computational estimates are obtained as follows. The reactant and product molecular configurations are first relaxed separately at the PBE+vdW level of theory [1], using the all-electron program package FHI-aims [2]. We used tight settings for the numeric atom centered orbitals basis sets and integration grids, as explained in Ref. [2]. Following relaxation, the complex geometr...

The layered van der Waals (vdW) heterostructure, assembled from monolayer graphene, hexagonal boron nitride (h-BN) and other atomic crystals in various combinations, is emerging as a new paradigm with which to attain desired electronic and optical properties. In this paper, we study theoretically the mid-infrared optical properties of the vdW heterostructure based on the graphene–h-BN system. T...

The van der Waals interaction is a weak, long-range correlation, arising from quantum electronic charge fluctuations. This interaction affects many properties of materials. A simple and yet accurate estimate of this effect will facilitate computer simulation of complex molecular materials and drug design. Here we develop a fast approach for accurate evaluation of dynamic multipole polarizabilit...