First-principles calculations of Pd-terminated symmetrical armchair graphene nanoribbons
Kuloglu, A. F.
Lisesivdin, S. B.
Computational Materials Science
18 - 22
Item Usage Stats
MetadataShow full item record
The effects of Palladium (Pd) termination on the electronic properties of armchair graphene nanoribbons (AGNRs) were calculated by using ab initio calculations. After a geometric optimization process, the electronic band structures, density of states, and binding energies of AGNRs with Na = 5-15 were calculated. Pd-termination was found to significantly influence the electronic properties of AGNRs. In DOS, many Q0D and Q1D type states were observed. Binding energy (BE) for single-side or both-side Pd-terminated structures represents characteristic drops with the increasing GNR width. With the increasing GNR width, the BEs of these structures become similar to hydrogenated structures. Because of the GNR width, dependent BE also gave information on the possible stiffness information, in which all of this information can be used in studies where controlled binding to graphene is required.
Ab initio calculations
Armchair graphene nanoribbons
Electronic band structure
Published Version (Please cite this version)http://dx.doi.org/10.1016/j.commatsci.2012.10.011
Showing items related by title, author, creator and subject.
Sarikavak-Lisesivdin, B.; Lisesivdin, S. B.; Özbay, Ekmel (Taylor and Francis, 2012)We investigate the effects of ruthenium (Ru) termination and Ru doping on the electronic properties of armchair graphene nanoribbons (AGNRs) using first-principles methods. The electronic band structures, geometries, density ...
Spontaneous high piezoelectricity in poly ( vinylidene fluoride ) nanoribbons produced by iterative thermal size reduction technique Kanik, M.; Aktas, O.; Sen, H. S.; Durgun, E.; Bayindir, M. (American Chemical Society, 2014-08-18)We produced kilometer-long, endlessly parallel, spontaneously piezoelectric and thermally stable poly(vinylidene fluoride) (PVDF) micro- and nanoribbons using iterative size reduction technique based on thermal fiber ...
Narin, P.; Kutlu, E.; Sarikavak-Lisesivdin, B.; Lisesivdin, S. B.; Özbay, Ekmel (Elsevier B.V., 2016)Zigzag graphene nanoribbons (ZGNRs) are known to exhibit metallic behavior. Depending on structural properties such as edge status, doping and width of nanoribbons, the electronic properties of these structures may vary. ...