Related papers: Reactivity of Stone-Wales defect in graphene latti…
Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivity of such defects is essential for successful implementation…
Stone-Wales (SW) defects, analogous to dislocations in crystals, play an important role in mechanical behavior of $sp^2$-bonded carbon based materials. Here, we show using first-principles calculations that a marked anisotropy in the…
During the synthesis of ultra-thin materials with hexagonal lattice structure Stone-Wales (SW) type of defects are quite likely to be formed and the existence of such topological defects in the graphene-like structures results in dramatical…
In this work, we report for the first time the crucial role of topological anomalies like Stone-Wales (SW) type bond rotations in tuning the optical properties of graphene quantum dots (GQDs). By means of first-principles calculations, we…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
For carbon-based materials, in contrast to metal surfaces, the relationship between strain and reactivity is not yet established, even though there are literature reports on strained graphene. Knowledge of such relationships would be…
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…
We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density…
The growth process of single layer graphene with and without substrate is investigated using ab initio, finite temperature molecular dynamic calculations within density functional theory. An understanding of the epitaxial graphene growth…
We aim to understand how the van der Waals force between neutral adatoms and a graphene layer is modified by uniaxial strain and electron correlation effects. A detailed analysis is presented for three atoms (He, H, and Na) and graphene…
Interfacial adhesion between graphene and a SiO2 substrate is studied by density functional theory (DFT) with dispersion corrections. The results demonstrate the van der Waals (vdW) interaction as the predominate mechanism for the…
Defects change essentially not only electronic but also chemical properties of graphene being centers of its chemical activity. Their functionalization is a way to modify electronic and crystal structure of graphene which may be important…
The saw-tooth scaling investigations of work functions (WF) in hydrogenated graphene are theoretically performed by density functional theory. The positions of hydrogen atoms and the H/C ratios affect WF. With the comparison of different…
Crystalline two-dimensional (2D) materials such as graphene possess unique physical properties absent in their bulk form, enabling many novel device applications. Yet, little is known about their amorphous counterparts, which can be…
A two-dimensional carbon allotrope, Stone-Wales graphene, is identified in stochastic group and graph constrained searches and systematically investigated by first-principles calculations. Stone-Wales graphene consists of well-arranged…
In this Ph.D. thesis a model for graphene in presence of quantized electromagnetic interactions is introduced. The zero and low temperature properties of the model are studied using rigorous renormalization group methods and lattice Ward…
We propose an extensive report on the simulation of electronic transport in 2D graphene in presence of structural defects. Amongst the large variety of such defects in sp$^2$ carbon-based materials, we focus on the Stone-Wales defect and on…
Understanding the coupling of graphene with its local environment is critical to be able to integrate it in tomorrow's electronic devices. Here we show how the presence of a metallic substrate affects the properties of an atomically…
Two-dimensional quantum materials offer a robust platform for investigating the emergence of symmetry-broken ordered phases owing to the high tuneability of their electronic properties. For instance, the ability to create new electronic…
The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect…