Related papers: van der Waals dispersion power laws for cleavage, …
Manipulation of long-range order in two-dimensional (2D) van der Waals (vdW) magnetic materials (e.g., CrI$_3$, CrSiTe$_3$ etc.), exfoliated in few-atomic layer, can be achieved via application of electric field, mechanical-constraint,…
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals…
In-operando characterization of van der Waals (vdW) devices using surface-sensitive methods provides critical insights into phase transitions and correlated electronic states. Yet, integrating vdW materials in functional devices while…
The dispersion component of the van der Waals (vdW) interaction in low-dimensional metals is known to exhibit anomalous "Type-C non-additivity" [Int. J. Quantum Chem. 114, 1157 (2014)]. This causes dispersion energy behavior, at…
We study the role of electronegativity in sliding friction for five different two dimensional (2D) monolayer systems using density functional theory (DFT) with van der Waals (vdW) corrections. We show that the friction between the…
The objective of this work is to study the role of shear on the rupture of ultrathin polymer films. To do so, a finite-difference numerical scheme for the resolution of the thin film equation was set up taking into account capillary and van…
Diffusion processes govern fundamental phenomena such as phase transformations, doping, and intercalation in van der Waals (vdW) bonded materials. Here, we quantify the diffusion dynamics of W atoms by visualizing the motion of individual…
Interlayer interactions in 2D materials, also known as van der Waals (vdWs) interactions, play a critical role in the physical properties of layered materials. It is fascinating to manipulate the vdWs interaction, and hence to "redefine"…
The equilibrium binding energy is an important factor in the design of materials and devices. However, it presents great computational challenges for materials built up from nanostructures. Here we investigate the binding-energy scaling law…
We present a computational investigation of thin viscoelastic films and drops on a solid substrate subject to the van der Waals interaction force, in two spatial dimensions. The governing equations are obtained within a long-wave…
A GW calculation based on a truncated Coulomb interaction with an added small q limit was applied to 2D van der Waals heterolayered structures, and the Kane dispersion model was used to determine the accurate band gap edge. All ab initio…
Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…
Van der Waals (vdW) materials exhibit a variety of states that can be switched with low power at low temperatures, offering a viable cryogenic "flash memory" required for the classical control electronics for solid-state quantum information…
Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…
Vertically-stacked monolayers of graphene and other atomically-thin 2D materials have attracted considerable research interest because of their potential in fabricating materials with specifically-designed properties. Chemical vapor…
Peeling, shearing, and sliding are important mechanical phenomena in van der Waals solids. However, theoretically they have been studied mostly using minimal periodic cells and in the context of accurate quantum simulations. Here, we…
The confinement of molecules within the van der Waals (vdW) gap between a two-dimensional 2D material and a catalytic substrate offers a promising route toward the development of molecule-selective catalysts with increased reaction rates.…
The ability to create superlattices in van der Waals (vdW) heterostructures via moir\'e interference heralded a new era in the science and technology of two-dimensional materials. Through precise control of the twist angle, flat bands and…
The exfoliation of two naturally occurring van der Waals minerals, graphite and molybdenite, arouse an unprecedented level of interest by the scientific community and shaped a whole new field of research: 2D materials research. Several…
We search for novel two-dimensional materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered…