The non-local van der Waals density functional (vdW-DF) of Dion et al (2004 Phys. Rev. Lett. 92 246401) is a very promising scheme for the efficient treatment of dispersion bonded systems. We show here that the accuracy of vdW-DF can be dramatically improved both for dispersion and hydrogen bonded complexes through the judicious selection of its underlying exchange functional. New and published...

The accurate description of interface characteristics between organic molecules and metal surfaces has long been debated in theoretical studies. A well-founded description of interface geometry and adsorption energy is highly desirable for these hybrid inorganic/organic interfaces. Using first principles calculations with the inclusion of five van der Waals functionals (vdW-DF family), benzene ...

The derivation of the van der Waals parameters for the aliphatic CH united atoms of the GROMOS96 force field is presented. The parameters n have been adjusted to reproduce the experimental enthalpies of vaporization and vapor pressures or densities of a set of nine alkanes in the liquid state at 298 Ž . K or at the boiling point in the case of methane , using a cutoff radius for the van der Waa...

The precise driving force of the phase transition in indium nanowires on Si(111) has been controversial whether it is driven by a Peierls instability or by a simple energy lowering due to a periodic lattice distortion. The present van der Waals (vdW) corrected hybrid density functional calculation predicts that the low-temperature 8×2 structure whose building blocks are indium hexagons is energ...

Interfacial adhesion between graphene and a SiO2 substrate is studied by density functional theory (DFT) with dispersion corrections. The results demonstrate the van der Waals (vdW) interaction as the predominant mechanism at the graphene/SiO2 interface. It is found that the interaction strength is strongly influenced by changes of the SiO2 surface structures due to surface reactions with water...

Van der Waals (vdW) interaction between two-dimensional crystals (2D) can trap substances in high pressurized (of order 1 GPa) on nanobubbles. Increasing the adhesion between the 2D crystals further enhances the pressure and can lead to a phase transition of the trapped material. We found that the shape of the nanobubble can depend critically on the properties of the trapped substance. In the a...

Transition-metal dichalcogenide (TMDC) homo- and heterostacks hold tantalizing prospects for being integrated as active components in future van der Waals (vdW) electronics optoelectronics. How...

We predict that antiferromagnetic bilayers formed from van der Waals (vdW) materials, like bilayer CrI$_3$, have a strong magnetoelectric response can be detected by measuring the gate voltage dependence of Faraday or Kerr rotation signals, total magnetization, anomalous Hall conductivity. Strong effects are possible in single-gate geometries, and dual-gate geometries allow internal electric fi...

Moiré superlattices—twisted van der Waals (vdW) structures with small angles—are attracting increasing attention in condensed matter physics, due to important phenomena revealed therein, including unconventional superconductivity, correlated insulating states, and ferromagnetism. superlattices are typically comprised of atomic layers vdW materials where the exotic physics arises from quantum el...

By using direct growth, we create a rotationally aligned MoS2/WSe2 hetero-bilayer as a designer van der Waals heterostructure. With rotational alignment, the lattice mismatch leads to a periodic variation of atomic registry between individual van der Waals layers, exhibiting a Moiré pattern with a well-defined periodicity. By combining scanning tunneling microscopy/spectroscopy, transmission el...