Graphite-like hexagonal AlN (h-AlN) multilayers have been experimentally manifested and theoretically modeled. The development of any functional electronics applications of h-AlN would most certainly require its integration with other layered materials, particularly graphene. Here, by employing vdW-corrected density functional theory calculations, we investigate structure, interaction energy, a...

SCAN+rVV10 has been demonstrated to be a versatile van der Waals (vdW) density functional that delivers good predictions of both energetic and structural properties for many types bonding. Recently, the r$^{2}$SCAN devised as revised form SCAN with improved numerical stability. In this work, we refit rVV10 optimize r$^{2}$SCAN+rVV10 vdW functional, test its performance molecular interactions la...

SCAN+rVV10 has been demonstrated to be a versatile van der Waals (vdW) density functional that delivers good predictions of both energetic and structural properties for many types bonding. Recently, the r$^{2}$SCAN devised as revised form SCAN with improved numerical stability. In this work, we refit rVV10 optimize r$^{2}$SCAN+rVV10 vdW functional, test its performance molecular interactions la...

In this paper, the radial breathing mode (RBM) frequencies of multi-walled carbon nanotubes (MWCNTs) are  obtained based on the multiple-elastic thin shell model. For this purpose, MWCNT is considered as a multiple concentric elastic thin cylindrical shells, which are coupled through van der Waals (vdW) forces between two adjacent tubes. Lennard-Jones potential is used to calculate the vdW ...

Much research has been carried out on the remarkable carbon-nanotubes (CNTs) mechanical properties in terms of its high strength and stiffness and excellent electronic, optical and transport properties. A detailed summary of CNTs mechanical properties can be found in [1]. A structural mechanics approach (Continuum modelling) was first developed by Natsuki [2] to predict the mechanical propertie...

We discover the presence of local van der Waals (vdW) interactions at cis amide bond in crystals isobutyroyl–Pro–Val–OMe.

In this paper, the transverse vibration of a triple-walled carbon nanotube (TWCNT) conveying fluid flow is studied based on the strain/inertia gradient theory with van der Waals interaction taken into consideration. The nanotube is modelled using Euler-Bernoulli beam model and the Galerkin’s method is employed to obtain the CNT complex valued Eigen-frequencies. The effects of the fluid flow tho...

We investigate the lateral van der Waals (vdW) force between an anisotropic polarizable particle and a perfectly conducting plane with hemispherical protuberance radius $R$. predict, via exact calculation, sign inversion in vdW force, sense that, instead of pointing to protuberance, certain situations this points opposite direction. In literature, predictions inversions were based on perturbati...

We use density functional theory calculations with van der Waals corrections to study the role of dispersive interactions on the structure and binding of CO(2) within two distinct metal-organic frameworks (MOFs): Mg-MOF74 and Ca-BTT. For both classes of MOFs, we report calculations with standard gradient-corrected (PBE) and five van der Waals density functionals (vdW-DFs), also comparing with s...

We have investigated the performance of popular density functionals that include van der Waals interactions for the experimentally well-characterized problem of ethene (C(2)H(4)) adsorbed on the low-index surfaces of copper. This set of functionals does not only include three van der Waals density functionals-vdwDF-PBE, vdwDF-revPBE and optB86b-vdwDF-and two dispersion-corrected functionals-Gri...