Related papers: Anisotropic Interfacial Force Field for Interfaces…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
Nanostructures are commonly used for developing superhydrophobic surfaces. However, available wetting theoretical models ignore the effect of vacuum photon-modes alteration on van der Waals forces and thus on hydrophobicity. Using…
The modeling of conformations and dynamics of (bio)polymers is of primary importance for understanding physicochemical properties of soft matter. Although short-range interactions such as covalent and hydrogen bonding control the local…
Vertically stacked van der Waals heterostructures are a lucrative platform for exploring the rich electronic and optoelectronic phenomena in two-dimensional materials. Their performance will be strongly affected by impurities and defects at…
The relative orientation of successive sheets, i.e. the stacking sequence, in layered two-dimensional materials is central to the electronic, thermal, and mechanical properties of the material. Often different stacking sequences have…
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) are the subject of intense investigation for applications in optics, electronics, catalysis, and energy storage. Their optical and electronic properties can be significantly…
A key advantage of utilizing van der Waals materials as defect-hosting platforms for quantum applications is the controllable proximity of the defect to the surface or the substrate for improved light extraction, enhanced coupling with…
We evaluate the van der Waals (vdW) interaction energy at zero temperature between two undoped strained graphene layers separated by a finite distance. We consider the following three models for the anisotropic case: (a) where one of the…
Hexagonal boron nitride (h-BN) is a critical material for 2D electronic devices for graphene and has attracted a considerable amount of attention owing to its structural similarity and semiconducting property. However, modifying its…
The van der Waals heterostructures of two-dimensional (2D) atomic crystals constitute a new paradigm in nanoscience. Hybrid devices of graphene with insulating 2D hexagonal boron nitride (h-BN) have emerged as promising nanoelectronic…
Platinum-water interfaces underpin many electrochemical energy conversion processes. However, despite decades of research, the real-space liquid structure of these interfaces remains elusive. Using three-dimensional atomic force microscopy…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
Water, a ubiquitous and fundamental substance, plays a critical role across a wide range of disciplines from physics and chemistry to biology and engineering. Despite theoretical predictions of several phases of two-dimensional (2D) ice…
Emergent color centers with accessible spins hosted by van der Waals materials have attracted substantial interest in recent years due to their significant potential for implementing transformative quantum sensing technologies. Hexagonal…
Different from hexagonal boron nitride (hBN) sheets, the bandgap of hBN nanoribbons (BNNRs) can be changed by spatial/electrostatic confinement. It has been predicted that a transverse electric field can narrow the bandgap and even cause an…
Hexagonal boron nitride (hBN) is a wide bandgap van der Waals material that is emerging as a powerful platform for quantum optics and nanophotonics. In this work, we demonstrate whispering gallery mode silica microresonators hybridized with…
This study introduces novel insights into the development of procedures for identifying the most relevant scales for observing the interactions of dynamic wettability and surface complexities. The experimental procedures presented for…
Two-dimensional (2D) hexagonal boron nitride (hBN) is a wide-bandgap van der Waals crystal with a unique combination of properties, including exceptional strength, large oxidation resistance at high temperatures and optical functionalities.…
Most properties of liquid water are determined by its hydrogen-bond network. Because forming an aqueous interface requires termination of this network, one might expect the molecular level properties of interfacial water to markedly differ…
We present new anisotropic black brane solutions in 5D Einstein-dilaton-two-Maxwell system. The anisotropic background is specified by an arbitrary dynamical exponent $\nu$, a nontrivial warp factor, a non-zero dilaton field, a non-zero…