相关论文: Graphene on Ir(111): Physisorption with chemical m…
Electronic decoupling of graphene from metallic and semiconducting substrates via intercalation of different species is one of the widely used approaches in studies of graphene. In the present work the modification of the electronic and…
We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions to weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are…
Determining the material properties of layered systems like graphite and bigraphene from \emph{ab initio} calculations is very difficult. This is mostly due to the complex van der Waals forces which help bind the layers. Recently,…
Undoped graphene (Gr) sheets at low temperatures are known, via Random Phase Approximation (RPA) calculations, to exhibit unusual van der Waals (vdW) forces. Here we show that graphene is the first known system where effects beyond the RPA…
DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains unclear how the consideration of van der Waals (vdW)…
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…
Graphene is an ideal platform to study many-body effects due to its semimetallic character and the possibility to dope it over a wide range. Here we study the width of graphene's occupied $\pi$-band as a function of doping using…
We compare the density functional theory (DFT) results on the adsorption of small aromatic molecules (benzene, pyridine and thiophene) on gold surfaces obtained by using three types of van der Waals exchange-correlation functionals and…
The interplanar bond strength in graphite has been identified to be very low owing to the contribution of the van der Waals interaction. However, in this study, we use microscopic picosecond ultrasound to demonstrate that the elastic…
Exchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal boron nitride, both in the form of bulk and bilayer. The…
The controlled functionalization of graphene is critical for tuning and enhancing its properties, thereby expanding its potential applications. Covalent functionalization offers a deeper tuning of the geometric and electronic structure of…
Proximity effect is a very powerful approach and has been widely applied to induce electron correlations such as: superconductivity, magnetism and spin-orbit effects at the interface of heterostructure quantum materials. However, proximity…
X-ray photoelectron spectroscopy (XPS) combined with first principles modeling is a powerful tool for determining the chemical composition and electronic structure of novel materials. Of these, graphene is an especially important model…
Vertical stacking of atomically thin materials offers a large platform for realizing novel properties enabled by proximity effects and moir\'e patterns. Here we focus on mechanically assembled heterostructures of graphene and ReS$_2$, a van…
Via a novel experiment, Liu \emph{et al.} [Phys. Rev. B, {\bf 85}, 205418 (2012)] estimated the graphite binding energy, specifically the cleavage energy, an important physical property of bulk graphite. We re-examine the data analysis and…
The nonlinear frequencies of pre-stressed graphene-based structures, such as flat graphene sheets and carbon nanotubes, are calculated. These structures are modeled with a nonlinear hyperelastic shell model. The model is calibrated with…
Angle resolved photoelectron spectroscopy (ARPES) is extensively used to characterize the dependence of the electronic structure of graphene on Ir(111) on the preparation process. ARPES findings reveal that temperature programmed growth…
We showed how a structural modification of graphene, which gives a carbon allotrope graphyne, can induce an energy gap at the K point of the Brillouin zone. Upon adsorption on metallic surfaces, the same mechanism is responsible for the…
The dispersion interaction between a pair of parallel DNA double-helix structures is investigated by means of the van der Waals density functional (vdW-DF) method. Each double-helix structure consists of an infinite repetition of one B-DNA…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…