van der Waals (vdW) interactions between particles and surfaces are critical for the study of physical adsorption. In this work, we develop a method to calculate the leading- and higher-order coefficients, describing the dependence of vdW interaction on height above the surface. We find that the proposed method can produce the vdW coefficients for atoms on surfaces of metals and semiconductors,...

The phonon magic angle of 2D puckered homostructures, with the TP-1 and TP-2 directions overlapped, retains a high level or even an enhanced transport capability due to van der Waals (vdW) confinement.

Density Functional Theory (DFT) is one of the most reliable and widespread methods for the study of structure and electronic properties of materials through computers. The theory is exact in principle but for practical purposes an approximation for the exchange-correlation energy a small but crucial part of the total energy must be used. The most widely used approximations go under the name of ...

Van der Waals (vdW) epitaxial growth provides an efficient strategy to prepare heterostructures with atomically and electronically sharp interfaces. Herein, PbI2 was in situ thermally deposited onto exfoliated thin−layered CrOCl nanoflakes high vacuum fabricate vdW PbI2/CrOCl heterostructures. Optical microscopy, atomic force X−ray diffraction, temperature−dependent Raman spectroscopy were used...

The interaction strength of molecular hydrogen and water to carbon nanomaterials is relevant to, among many applications, hydrogen storage, water treatment, and water flow. However, accurate interaction energies for hydrogen and water with carbon nanotubes (CNTs) remain scarce despite the importance of having reliable benchmark data to inform experiments and to validate computational models. He...

We report a new method for measuring vacuum pressures using Van der Waals (VDW) interactions between reduced graphene oxide (RGO) sheets. For this purpose, we utilized a reaction-based self-assembly process to fabricate various intercalated RGO (i-RGO) films, and monitored their electrical behavior with changing pressure and temperature. Pumping to remove gas from a vacuum chamber produced a de...

Using the van der Waals density functional with C09 exchange (vdW-DF-C09), which has been applied to describing a wide range of dispersion-bound systems, we explore the physical properties of prototypical ABO3 bulk ferroelectric oxides. Surprisingly, vdW-DF-C09 provides a superior description of experimental values for lattice constants, polarization and bulk moduli, exhibiting similar accuracy...

The large class of layered ceramics encompasses both van der Waals (vdW) and non-vdW solids. While intercalation of noble metals in vdW solids is known, formation of compounds by incorporation of noble-metal layers in non-vdW layered solids is largely unexplored. Here, we show formation of Ti3AuC2 and Ti3Au2C2 phases with up to 31% lattice swelling by a substitutional solid-state reaction of Au...

Due to size-dependent non-additivity, the van der Waals interaction (vdW) between nanostructures remains elusive. Here we first develop a model dynamic multipole polarizability for an inhomogeneous system that allows for a cavity. The model recovers the exact zero- and high-frequency limits and respects the paradigms of condensed matter physics (slowly varying density) and quantum chemistry (on...

We investigate the role of weak clamping forces, typically assumed to be infinite, in carbon nanotube mechanical resonators. Due to these forces, we observe a hysteretic clamping and unclamping of the nanotube device that results in a discrete drop in the mechanical resonance frequency on the order of 5-20 MHz, when the temperature is cycled between 340 and 375 K. This instability in the resona...