257 citations · 1.1k across the 14 of their papers we have counts for
14 papers
Dissociative Adsorption of Molecules on Graphene and Silicene
H. Hakan Gurel, V. Ongun Ozcelik, S. Ciraci
We study the interaction of H, O, CO, HO and OH molecules with the vacancy defects of graphene and silicene. Atoms around the bare vacancy reconstruct and specific chem…
Two-dimensional C/BN core/shell structures
S. Cahangirov, S. Ciraci
Single layer core/shell structures consisting of graphene as core and hexagonal boron nitride as shell are studied using first-principles plane wave method within density functiona…
Stable single-layer honeycomb like structure of silica
V. Ongun Özçelik, S. Cahangirov, S. Ciraci
Silica or SiO, the main constituent of earth's rocks has several 3D complex crystalline and amorphous phases, but it does not have a graphite like layered structure in 3D. Our…
Self healing of vacancy defects in single layer graphene and silicene
V. Ongun Özçelik, H. Hakan Gurel, S. Ciraci
Self healing mechanisms of vacancy defects in graphene and silicene are studied using first principles calculations. We investigated host adatom adsorption, diffusion, vacancy form…
Domain formation on oxidized graphene
M. Topsakal, S. Ciraci
Using first-principles calculations within density functional theory we demonstrate that the adsorption of single oxygen atom results in significant electron transfer from graphene…
Supercapacitors composed of graphene and boron nitride layers: A first-principles study
V. Ongun Özçelik, C. Ataca, S. Ciraci
We propose a model for nanoscale supercapacitor consisting of two-dimensional insulating BN layers placed between two commensurate and metallic graphene layers. First-principles De…