Zobrazeno 1 - 10
of 84
pro vyhledávání: '"GUREL, H."'
Publikováno v:
J. Phys. Chem. C 2014, 118, 27574 - 27582
We study the interaction of H$_2$, O$_2$, CO, H$_2$O and OH molecules with the vacancy defects of graphene and silicene. Atoms around the bare vacancy reconstruct and specific chemically active sites are created. While H$_2$, O$_2$ and CO remain inta
Externí odkaz:
http://arxiv.org/abs/1410.8730
Publikováno v:
Phys. Rev. B 88, 045440 (2013)
Self healing mechanisms of vacancy defects in graphene and silicene are studied using first principles calculations. We investigated host adatom adsorption, diffusion, vacancy formation and revealed atomistic mechanisms in the healing of single, doub
Externí odkaz:
http://arxiv.org/abs/1308.0262
Autor:
Gurel, H. H., Salmankurt, B.
In this work, theoretical calculations are modeled by using density functional theory including van der Waals effects. We have investigated the binding mechanism, as well as magnetic and electronic properties of basic amino acids such as histidine an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=r39c86a4b39b::25ff7c83a724c02a85ba6c923ab8221d
https://aperta.ulakbim.gov.tr/record/8651
https://aperta.ulakbim.gov.tr/record/8651
Akademický článek
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Akademický článek
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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 perpendicular electric field, can
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=r39c86a4b39b::0b7d64c3feb8ab89073b291a58aebd21
https://aperta.ulakbim.gov.tr/record/14813
https://aperta.ulakbim.gov.tr/record/14813
Autor:
Gurel, H. Hakan, Unlu, Hilmi
We present comparative calculations of the electronic structure of Cd and Zn based group II-VI compounds and their heterostructures based on the density functional and tight binding theories. The First principles density functional theory (DFT) uses
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=r39c86a4b39b::98952804ea1d4b037216d10592312879
https://aperta.ulakbim.gov.tr/record/12559
https://aperta.ulakbim.gov.tr/record/12559
Autor:
Gurel, H. Hakan, Ciraci, S.
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 field on the physical and chem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=r39c86a4b39b::5f8724f8cfaf98bdae9ca6398bb4183b
https://aperta.ulakbim.gov.tr/record/13295
https://aperta.ulakbim.gov.tr/record/13295
Autor:
Gurel, H. Hakan, Ciraci, S.
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 H2O2. Starting with an investigation of the in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=r39c86a4b39b::a8a4be00f2ea4e7610f3804ff6f93cb0
https://aperta.ulakbim.gov.tr/record/14005
https://aperta.ulakbim.gov.tr/record/14005