Related papers: Calculation of the graphene C 1$\textit{s}$ core l…
The discovery of graphene, a single layer of covalently bonded carbon atoms, has attracted intense interests. Initial studies using mechanically exfoliated graphene unveiled its remarkable electronic, mechanical and thermal properties.…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
Making devices with graphene necessarily involves making contacts with metals. We use density functional theory to study how graphene is doped by adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au and Pt, while…
The interaction between carbon nanostructures like quantum dots and radiation can generate different effects inside the nanomaterial, with the use of computational methods such effects can be predicted and optimize the material allowing a…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
Theoretical studies have shown that electron-electron (e-e) and electron-hole (e-h) interactions play important roles in many observed quantum properties of graphene making this an ideal system to study many body effects. In this report we…
Theoretical study of graphite (graphene) edge is done. The most stable edge orientation is calculated to be a zigzag [110] edge. Possible applications of the result to the formation of different graphitic structures are discussed.
We report on the charge spill-out and work function of epitaxial few-layer graphene on 6H-SiC(0001). Experiments from high-resolution, energy-filtered X-ray photoelectron emission microscopy (XPEEM) are combined with ab initio Density…
Precise characterization of the graphene/water interface has been hindered by experimental inconsistencies and limited molecular-level access to interfacial structures. In this work, we present a novel integrated computational approach that…
Few layer graphene/carbon (FLG/C) composites are prepared directly via the rapid and simple exfoliation of expanded graphite in the presence of carbon based natural precursors (i.e. protein, polysaccharide) in water, followed by…
We describe a technique which allows a direct measurement of the relative Fermi energy in an electron system using a double layer structure, where graphene is one of the two layers. We illustrate this method by probing the Fermi energy as a…
Nowadays sp carbon chains terminated by graphene or graphitic-like carbon are synthesized routinely in several nanotech labs. We propose an ab-initio study of such carbon-only materials, by computing their structure and stability, as well…
Thermoelectric effects allow the generation of electrical power from waste heat and the electrical control of cooling and heating. Remarkably, these effects are also highly sensitive to the asymmetry in the density of states around the…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…
Very recently we developed an efficient method to calculate the free energy of 2D materials on substrates and achieved high calculation precision for graphene or $\gamma$-graphyne on copper substrates. In the present work, the method was…
The correct referencing of the binding energy (BE) scale is essential for the accuracy of chemical analysis by x-ray photoelectron spectroscopy. The C 1s C C/C-H peak from adventitious carbon (AdC), most commonly used for that purpose, was…
Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…
We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…
X-ray photoemission spectroscopy (XPS) provides direct information on the atomic composition and stoichiometry by measuring core electron binding energies. Moreover, according to the shift of the binding energy, so-called chemical shift,…