Related papers: Physisorption of Nucleobases on Graphene
In this study, we examine the mechanism of nanopore-based DNA sequencing using a voltage bias across a graphene nanoribbon. Using density functional theory and a non-equilibrium Green's function approach, we determine the transmission…
Electronic DNA sequencing using two-dimensional (2D) materials such as graphene has recently emerged as the next-generation of DNA sequencing technology. Owing to its commercial availability and remarkable physical and conductive…
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…
Hyperfine interactions, magnetic interactions between the spins of electrons and nuclei, in graphene and related carbon nanostructures are studied. By using a combination of accurate first principles calculations on graphene fragments and…
Carbon nitride-based nanostructures have attracted special attention (from theory and experiments) due to their remarkable electromechanical properties. In this work we have investigated the mechanical properties of some graphene-like…
The structures, cohesive energies and HOMO-LUMO gaps of graphene nanoflakes and corresponding polycyclic aromatic hydrocarbons for a large variety of size and topology are investigated at the density functional based tight-binding level.…
We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms…
Ubiquitous graphene is a stricly 2D material representing an ideal adsorbing platform due to its large specific surface area as well as its mechanical strength and resistance to both thermal and chemical stresses. However, graphene as a…
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…
The quantum-mechanochemical-reaction-coordinate simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene. The simulations disclosed atomically matched peculiarities that accompany the…
Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density…
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…
Micromechanical modeling and mechanical properties of polyurethane (PU) hybrid nanocomposite foams with multi-walled carbon nanotubes (MWCNTs) and graphene nanoplatelets (GNPs) were investigated by mean of tensile strength, hardness, impact…
Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes, where acetylenic groups connect benzenoid-like hexagonal rings, with the co-existence of sp and sp2 hybridized carbon atoms. The main differences…
Computer experiments concerning interactions between a graphite surface and the rigid pyramidal nanoasperity of a friction force microscope tip when it is brought close to and retracted from the graphitic sample are presented. Covalent…
Eukaryotic DNA is packaged into chromatin: one-dimensional arrays of nucleosomes separated by stretches of linker DNA are folded into 30-nm chromatin fibers which in turn form higher-order structures. Each nucleosome, the fundamental unit…
We have investigated ozone adsorption on graphene using the ab initio density functional theory method. Ozone molecules adsorb on graphene basal plane with binding energy of 0.25 eV, and the physisorbed molecule can chemically react with…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
Graphyne nanotubes (GNTs) are nanostructures obtained from rolled up graphyne sheets, in the same way carbon nanotubes (CNTs) are obtained from graphene ones. Graphynes are 2D carbon-allotropes composed of atoms in sp and sp2 hybridized…
This work studies the optical binding of a dimer composed by dielectric particles close to a graphene sheet. Using a rigorous electromagnetic method, we calculated the optical force acting on each nanoparticle. In addition, we deduced…