Browsing by Author "Gürel, H. H."
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Effects of charging and electric field on graphene functionalized with titanium
Gürel, H. H.; Çıracı, Salim (Institute of Physics Publishing, 2013)Titanium atoms are adsorbed to graphene with a significant binding energy and render diverse functionalities to it. Carrying out first-principles calculations, we investigated the effects of charging and static electric ... -
Effects of charging and electric field on graphene oxide
Topsakal, M.; Gürel, H. H.; Çıracı, Salim (American Chemical Society, 2013)We present a first-principles study of various effects of charging and electric field on the oxidation/deoxidation of graphene oxide consisting of only epoxy groups. We first determined the proper basis set, which hinders ... -
Effects of charging and perpendicular electric field on the properties of silicene and germanene
Gürel, H. H.; Özçelik, V. O.; Çıracı, Salim (Institute of Physics Publishing, 2013)Using first-principles density functional theory calculations, we showed that electronic and magnetic properties of bare and Ti adatom adsorbed single-layer silicene and germanene, which are charged or subjected to a ... -
Enhanced reduction of graphene oxide by means of charging and electric fields applied to hydroxyl groups
Gürel, H. H.; Çıracı, Salim (Institute of Physics Publishing, 2013)We present a first-principles study of the effects of charging and perpendicular electric fields on hydroxyl groups, both of which mediate the reduction of graphene oxide through the formation of H2O and H 2O2. Starting ... -
Temperature, strain and charge mediated multiple and dynamical phase changes of selenium and tellurium
Demirci, Salih; Gürel, H. H.; Jahangirov, Seymur; Çıracı, Salim (Royal Society of Chemistry, 2020)Semiconducting selenium and tellurium in their 3D bulk trigonal structures consist of parallel and weakly interacting helical chains of atoms and display a number of peculiarities. We predict that thermal excitations, 2D ... -
Tunable dynamics of a flake on graphene: libration frequency
Aktürk, O.; Aktürk, E.; Gürel, H. H.; Çıracı, Salim (American Physical Society, 2017-03)In this paper we investigated the interaction between a graphene nanoflake anchored to the 2D graphene monolayer. This interaction is attractive but weak and is capable of setting a well defined registry in equilibrium. ...