The energetic barriers that atoms and molecules often experience when binding to surfaces are incredibly important to a myriad of chemical and physical processes. However, these barriers are difficult to describe accurately with current computer simulation approaches. Two prominent contemporary challenges faced by simulation are the role of van der Waals forces and nuclear quantum effects. Here...

Multi-walled hollow nanoparticles made from tungsten disulphide (WS2) show exceptional tribological performance as additives to liquid lubricants due to effective transfer of low shear strength material onto the sliding surfaces. Using a scaling approach based on continuum elasticity theory for shells and pairwise summation of van der Waals interactions, we show that van der Waals interactions ...

A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well as for the interaction between the surfaces themselves. The densities and static image-plane positions that are n...

The interaction between charged particles via the Coulomb interaction is one of the most important features in physics and is familiar to any student of the subject. The way in which electrons and protons bind to form the hydrogen atom is also well known and is a staple of any quantum mechanics course. However, less familiar is the interaction between such bound systems at separation R, which i...

This paper investigates the intertubular van der Waals interactions that produce the initial cross sectional distortion of single-walled carbon nanotubes during a bundle formation. By combining the analysis of molecular dynamics with the continuum mechanics, the distributions of the van der Waals forces were determined. The dependence of the load parameters, deformation variables and the lattic...

Integration of transition metal dichalcogenides (TMDs) into next-generation semiconductor platforms has been limited due to a lack of effective passivation techniques for defects in TMDs. The formation of an organic-inorganic van der Waals interface between a monolayer (ML) of titanyl phthalocyanine (TiOPc) and a ML of MoS2 is investigated as a defect passivation method. A strong negative charg...

As an incommensurate epitaxy, van der Waals epitaxy allows defect-free crystals to grow on substrates even with a large lattice mismatch. Furthermore, van der Waals epitaxy is proposed as a universal platform where heteroepitaxy can be achieved irrespective of the nature of the overlayer material and the method of crystallization. Here we demonstrate van der Waals epitaxy in solution phase synt...

Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of...

We develop a quantum theory of near-field electrodynamical properties of carbon nanotubes and investigate spontaneous decay dynamics of excited states and van der Waals attraction of the ground state of an atomic system close to a single-wall nanotube surface. Atomic spontaneous decay exhibits vacuum-field Rabi oscillations – a principal signature of strong atomvacuum-field coupling. The strong...