Related papers: Calculation of the graphene C 1$\textit{s}$ core l…

We report the results of X-ray spectroscopy and Raman measurements of as-prepared graphene on a high quality copper surface and the same materials after 1.5 years under different conditions (ambient and low humidity). The obtained results…

We have calculated the binding energy of various nucleobases (guanine (G), adenine (A), thymine (T) and cytosine (C)) with (5,5) single-walled carbon nanotubes (SWNTs) using ab-initio Hartre-Fock method (HF) together with force field…

High-kinetic energy impacts between inorganic surfaces and molecular beams seeded by organics represent a fundamental case study in materials science, most notably when they activate chemical-physical processes leading to nanocrystals…

Graphene, a two-dimensional (2D) material with unique electronic properties, appears to be an ideal object for the application of surface-science methods. Among them, a family of scanning probe microscopy methods (STM, AFM, KPFM) and the…

Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…

Spectra of the C1s core hole, created in XPS and screened by electronic excitations in pristine and doped graphene, are calculated and discussed. We find that singular effects in the lineshapes are not possible in the pristine graphene, and…

We report diffusion quantum Monte Carlo calculations of the interlayer binding energy of bilayer graphene. We find the binding energies of the AA- and AB-stacked structures at the equilibrium separation to be 11.5(9) and 17.7(9) meV/atom,…

With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…

A general method is presented to calculate absolute binding energies of core levels in metals and insulators, based on a penalty functional and an exact Coulomb cutoff method in a framework of the density functional theory. The spurious…

Energies of a certain class of fullerene molecules (elongated, contracted, and regular icosahedral fullerenes) are numerically calculated using a microscopic description of carbon-carbon bonding. It is shown how these results can be…

We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene, carried out within the density functional theory framework,…

Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering…

Detailed derivation of the analytical, reciprocal-space approach of Hessian calculation within the self-consistent-charge density functional based tight-binding framework (SCC-DFTB) is presented. This approach provides an accurate and…

The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…

The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or…

Photoemission, from core levels and valence band, and low-energy electron diffraction (LEED) have been employed to investigate the electronic and structural properties of novel graphene-ferromagnetic (G-FM) systems,obtained by intercalation…

The understanding of atomic adsorption on graphene is of high importance for many advanced technologies. Here we present a complete database of the atomic adsorption energies for the elements of the Periodic Table up to the atomic number 86…

Chemical bonding in molecules and solids arises from the overlap of valence electron wave functions, forming extended molecular orbitals and dispersing Bloch states, respectively. Core electrons with high binding energies, on the other…

We present density functional theory calculations of the binding energies of one, two and three fluorine adatoms on the same side of monolayer graphene. We show that fluorine dimers on graphene in a spin-singlet state are stable against…

The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map the atomic structure to the electronic structure quickly.…