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The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…

Graphene is an emerging class of two-dimensional (2D) material with unique electrical properties and a wide range of potential practical applications. In addition, graphene hybrid structures combined with other 2D materials, metal…

Van der Waals (vdW) heterostructures combining layered ferromagnets and other two-dimensional (2D) crystals are promising building blocks for the realization of ultra-compact devices with integrated magnetic, electronic and optical…

In the present work, the calculations have been performed for dispersion interaction between heavy elements (Zn$^+$, Cd$^+$, Hg$^+$, Pb$^+$, Zn, Cd, Hg, and Pb) with graphene and carbon nanotubes by evaluating van der Waals $C_3$…

We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…

We report on the analysis of FM selective reflection experiments on the 6S1/2->8P3/2 transition of Cs at 388 nm, and on the measurement of the surface van der Waals interaction exerted by a sapphire interface on Cs(8P3/2). Various…

Using atomistic simulations we investigate the morphological properties of graphene deposited on top of a nanostructured substrate. Sinusoidally corrugated surfaces, steps, elongated trenches, one dimensional and cubic barriers, spherical…

In this study we investigated by means of density functional theory calculations the adsorption geometry and bonding mechanism of a single thymine (C$_5$H$_6$N$_2$O$_2$) molecule on Cu(110) surface. In the most stable energetic…

We demonstrate the detection of cyclotron resonance in graphene by using a photo-induced thermionic emission mechanism at the graphene/MoS2 van der Waals (vdW) Schottky junction. At cyclotron resonance in Landau-quantized graphene, the…

The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…

We calculated the optical properties of an $N$-layer graphene by formulating the dynamical conductivity of each layer. This is the conductivity when an electromagnetic field is localized at a particular layer and differs from the standard…

We employ room-temperature ultrahigh vacuum scanning tunneling microscopy (UHV STM) and {\em ab-initio} calculations to study graphene flakes that were adsorbed onto the Si(111)$-$7$\times$7 surface. The characteristic 7$\times$7…

By atomistic modeling of moir{\'e} patterns of graphene on a substrate with a small lattice mismatch, we find qualitatively different strain distributions for small and large misorientation angles, corresponding to the…

As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level understanding of the growth mechanism. In this article, we…

We consider the effect of atomic hydrogen exposure to a system of two undoped sheets of graphene grown near a silica surface (the first adsorbed to the surface and the second freestanding near the surface). In the absence of atomic hydrogen…

Layered electrides, as typified by Ca$_2$N, are a new class of quasi-two-dimensional materials with low work functions. Using first-principles calculations, we have shown that a graphene layer deposited on Ca$_2$N is doped to $n=5\times…

We extend the method of Silvestrelli [P. L. Silvestrelli, J. Chem. Phys. 139, 054106 (2013)] to approximate long-range van der Waals interactions at the density functional theory level based on maximally localized Wannier functions combined…

Although sheets of layered van der Waals solids offer great opportunities to custom-design nanomaterial properties, their weak interlayer adhesion challenges structural stability against mechanical deformation. Here, bending-induced…

Stacking and twisting 2D van der Waals (vdW) layers have become versatile platforms to tune electron correlation. These platforms rely on exfoliating vdW materials down to a single and few vdW layers. We calculate the intrinsic…

We use a van-der-Waals pickup technique to fabricate different heterostructures containing WSe$_2$(WS$_2$) and graphene. The heterostructures were structured by plasma etching, contacted by one-dimensional edge contacts and a topgate was…