Related papers: Physisorption of Nucleobases on Graphene
Graphene, a thinnest material in the world, can form moire structures on different substrates, including graphite, h-BN, or metal surfaces. In such systems the structure of graphene, i. e. its corrugation, as well as its electronic and…
A novel nanoelectronic device is constructed by graphyne that is robustly connected between graphene electrodes, where graphyne is composed of hexagonal carbon rings and carbon chains. Owing to similarities between the bond lengths and unit…
The honeycomb carbon structure of graphene and nanotubes has a dynamics which can give rise to a spectrum. This can be excited via the interaction with an external electromagnetic field. In this work, non-linear waves on graphene and…
Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…
The fabrication of nanopores in atomically-thin graphene has recently been achieved and translocation of DNA has been demonstrated. Taken together with an earlier proposal to use graphene nanogaps for the purpose of DNA sequencing, this…
In this paper, we study the morphologic interaction between graphene and Si nanowires on a SiO2 substrate, using molecular mechanics simulations. Two cases are considered: 1) a graphene nanoribbon intercalated by a single Si nanowire on a…
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic…
In view of a formal topology, two common terms, namely, connectivity and adjacency, determine the quality of C-C bonds of sp2 nanocarbons. The feature is the most sensitive point of the inherent topology of the species so that such external…
Allotropes of carbon, including one-dimensional carbon nanotubes and two-dimensional graphene sheets, continue to draw attention as promising platforms for probing the physics of electrons in lower dimensions. Recent research has shown that…
Graphdiyne and graphyne are carbon-based two-dimensional (2D) porous atomic lattices, with outstanding physics and excellent application prospects for advanced technologies, like nanoelectronics and energy storage systems. During the last…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that replacing graphene…
Many calculations require a simple classical model for the interactions between sp^2-bonded carbon atoms, as in graphene or carbon nanotubes. Here we present a new valence force model to describe these interactions. The calculated phonon…
The electron-phonon interaction in monolayer graphene is investigated by using density functional perturbation theory. The results indicate that the electron-phonon interaction strength is of comparable magnitude for all four in-plane…
In this work, we have studied the effect of base-pairing on the shape resonances of guanine and cytosine nucleobases. Among the seven {\pi}* resonances we identified in the guanine-cytosine (GC) anion radical, three were centered on…
The development of electronic devices based on the functionalization of (nano)cellulose platforms relies upon an atomistic understanding of the structural, and electronic properties of the combined system, cellulose/functional element. In…
MXene-based heterostructures have received considerable interest owing to their unique properties. Herein, we examine various heterostructures of a prototypical MXene and graphene using density functional theory. We find that the adhesion…
Graphene, a one-atom thick zero gap semiconductor [1, 2], has been attracting an increasing interest due to its remarkable physical properties ranging from an electron spectrum resembling relativistic dynamics [3-12] to ballistic transport…
Using density functional theory calculations, we show that the binding strength of a graphene monolayer on Pd(111) can vary between physisorption and chemisorption depending on its orientation. By studying the interfacial charge transfer,…
The chemical modification of graphene with adatoms is of importance for nanoelectronics applications. Based on first-principles density-functional theory calculations with including van der Waals interactions, we present a comparative study…