Elektriksel yüklenmenin iki boyutlu bal peteği örgüsüne sahip nanoyapılar üzerine etkisi

In this thesis we employ state-of-the-art ? rst-principles calculations based on density functional theory (DFT) to investigate the e ? ects of static charging on two-dimensional (2D) honeycomb nanostructures. Free standing, single-layer graphene and other similar single-layer honeycomb structures such as boron nitride (BN), molybenum disul ? de (MoS2 ), graphane (CH) and ? uorographene (CF) have been recently synthesized with their unusual structural, electronic and magnetic properties. Through understanding of the e ? ects of charging on these nanostructures is essential from our points of view in order to better understand their fundamental physics and developing useful applications.We show that the bond lengths and hence 2D lattice constants increase asa result of electron removal from the single layer. Consequently, phonons soften and the frequencies of Raman active modes are lowered. Three-layer, wide band gap BN and MoS2 sheets are metalized while these slabs are wide band semiconductors, and excess positive charge is accumulated mainly at the outermost atomic layers. Excess charges accumulated on the surfaces of slabs induce repulsive force between outermost layers. With increasing positive charging the spacing between these layers increases, which eventually ends up with exfoliation when exceeded the weak van der Waals (vdW) attractions between layers. Thisresult may be exploited to develop a method for intact exfoliation of graphene, BN and MoS2 multilayers. In addition we also show that the binding energy and local magnetic moments of speci ? c adatoms can be tuned by charging. We have addressed the de ? ciencies that can occur as an artifact of using plane-wave basis sets in periodic boundary conditions and proposed advantages of using atomic orbital based methods to overcome these de ? ciencies. Using the methods and computation elucidated in this thesis, the e ? ects of charging on periodic as wellas ? nite systems and the related properties can now be treated with reasonable accuracy.The adsorption of oxygen atoms on graphene have been investigated exten-sively before dealing with the charging of graphene oxide (GOX). The energetics and the patterns of oxygen coverage trends are shown to be directly related with the amount of bond charge at the bridge sites of graphene structure. We ? nally showed that the di ? usion barriers for an oxygen atom to migrate on graphene surface is signi ? cantly modi ? ed with charging. While the present results comply with the trends observed in the experimental studies under charging, we believe that there are other factors a ? ecting the reversible oxidation-reduction processes.