Browsing by Author "Çakır, D."
Now showing items 1-12 of 12
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Ab initio study of neutral ( TiO2 ) n clusters and their interactions with water and transition metal atoms
(IOP Publishing, 2012-07-04)We have systematically investigated the growth behavior and stability of small stoichiometric (TiO2)n (n = 1–10) clusters as well as their structural, electronic and magnetic properties by using the first-principles plane ... -
Adsorption of Pt and Bimetallic Pt-Au clusters on the partially reduced rutile (110) TiO2 surface: a first-principles study
(American Chemical Society, 2012)An extensive study of the adsorption of small Ptn (n = 1−8) and bimetallic Pt2Aum (m = 1−5) clusters on the partially reduced rutile (110) TiO2 surface has been nperformed via total energy pseudopotential calculations based ... -
Alkali metal intercalation in MXene/Graphene heterostructures: a new platform for ion battery applications
(American Chemical Society, 2019)The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems Sc2C(OH)2, Ti2CO2, and V2CO2 are systematically investigated by using first-principles methods. We found that alkali ... -
A distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystals
(Royal Society of Chemistry, 2018)The investigation of thermal transport properties of novel two-dimensional materials is crucially important in order to assess their potential to be used in future technological applications, such as thermoelectric power ... -
Dye adsorbates BrPDI, BrGly, and BrAsp on anatase TiO2 (001) for dye-sensitized solar cell applications
(American Physical Society, 2009)Using the first-principles plane-wave pseudopotential method within density functional theory, we systematically investigated the interaction of perylenediimide PDI-based dye compounds BrPDI, BrGly, and BrAsp with both ... -
Effect of impurities on the mechanical and electronic properties of Au, Ag, and Cu monatomic chain nanowires
(American Physical Society, 2011)In this study, we have investigated the interaction of various different atomic and molecular species (H, C, O, H 2, and O 2) with the monatomic chains of Au, Ag, and Cu via total-energy calculations using the plane-wave ... -
First-principles study of thin TiOx and bulklike rutile nanowires
(American Physical Society, 2009)We have systematically investigated structural, electronic and magnetic properties of very thin TiOx (x=1,2) nanowires as well as bulklike (110) rutile nanowires by using the first-principles plane-wave pseudopotential ... -
Half-metallic silicon nanowires: First-principles calculations
(American Physical Society, 2007)From first-principles calculations, we predict that specific transition metal (TM) atom-adsorbed silicon nanowires have a half-metallic ground state. They are insulators for one spin direction, but show metallic properties ... -
On the structural and electronic properties of Ir-silicide nanowires on Si(001) surface
(American Institute of Physics Inc., 2016)Iridium (Ir) modified Silicon (Si) (001) surface is studied with Scanning Tunneling Microscopy/Spectroscopy (STM/STS) and Density Functional Theory (DFT). A model for Ir-silicide nanowires based on STM images and ab-initio ... -
Peculiar piezoelectric properties of soft two-dimensional materials
(American Chemical Society, 2016-06)Group II-VI semiconductor honeycomb monolayers have a noncentrosymmetric crystal structure and therefore are expected to be important for nano piezoelectric device applications. This motivated us to perform first-principles ... -
Realization of a p-n junction in a single layer boron-phosphide
(Royal Society of Chemistry, 2015)Two-dimensional (2D) materials have attracted growing interest due to their potential use in the next generation of nanoelectronic and optoelectronic applications. On the basis of first-principles calculations based on ... -
Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: lattice thermal conductivity as an application
(American Physical Society, 2019)Predicting the mechanical and thermal properties of quasi-two-dimensional (2D) transition metal dichalcogenides (TMDs) is an essential task necessary for their implementation in device applications. Although rigorous ...
