Related papers: Selective Hydrogen Adsoprtion in Graphene Rotated …
Recent studies show that two low-energy Van Hove singularities (VHSs) seen as two pronounced peaks in the density of states (DOS) could be induced in twisted graphene bilayer. Here, we report angle dependent VHSs of slightly twisted…
Using first-principles calculations based on density-functional theory (DFT) we investigated the effects of the van der Waals (vdW) interactions on the structural and electronic properties of anthracene and pentacene adsorbed on the Ag(111)…
It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in electronic structure calculations on infinite systems of no…
The design and production of novel 2-dimensional materials has seen great progress in the last decade, prompting further exploration of the chemistry of such materials. Doping and hydrogenating graphene is an experimentally realised method…
The optical excitations in $\rug$ and higher fullerenes, including isomers of C$_{76}$, C$_{78}$, and C$_{84}$, are theoretically investigated. We use a tight binding model with long-range Coulomb interactions, treated by the Hartree-Fock…
Two different adsorption configurations of benzene on the Si(001)-(2x1) surface, the tight-bridge and butterfly structures, were studied using density functional theory. Several exchange and correlation functionals were used, including the…
The van der Waals and Casimir interactions of a hydrogen atom (molecule) with a single-walled and a multiwalled carbon nanotubes are compared. It is shown that the macroscopic concept of graphite dielectric permittivity is already…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Adsorption of molecular oxygen on B-, N-, Al-, Si-, P-, Cr- and Mn-doped graphene is theoretically studied using density functional theory in order to clarify if O2 can change the possibility of using doped graphene for gas sensors,…
Spectra of quasars result primarily from interactions of natural light with atomic hydrogen. A visible absorption of a sharp and saturated spectral line in a gas requires a low pressure, so a long path without blushing as a cosmological…
We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the Random Phase Approximation (RPA). For these adsorption systems covalent and dispersive interactions…
We investigate one- and two-photon absorption in twisted bilayer graphene (TBLG) by examining the effects of tuning the twist angle $ \theta $ and the excitation energy $ E_l $ on its absorption coefficients $ \alpha_{i=1,2}$. We find that…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
The electronic structure and optical response of electrically gated bilayer graphene are studied by first-principles approaches. We have obtained the induced band gap that is in good agreement with experiment when the applied electric field…
Many recent calculations have been performed to study a Co atom adsorbed on graphene, with significantly varying results on the nature of the bonding. We use auxiliary-field quantum Monte Carlo (AFQMC) and a size-correction embedding scheme…
Rotated graphene bilayers form an exotic class of nanomaterials with fascinating electronic properties governed by the rotation angle theta. For large rotation angles, the electron eigenstates are restricted to one layer and the bilayer…
Hydrogen is a promising element for applications in new energy sources like fuel cells. One key issue for such applications is storing hydrogen. And, to improve storage capacity, understanding the interaction mechanism between hydrogen and…
Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can…
We numerically investigate the electronic transport properties between two mesoscopic graphene disks with a twist by employing the density functional theory coupled with non-equilibrium Green's function technique. By attaching two graphene…
The DFT/vdW-WF2s1 method, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the…