Browsing by Author "Mete, Ersen"
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Altın yüzeylerinde kendiliğinden kurulan organik nanoyapıların dispersif düzeltilmiş yoğunluk fonksiyoneli incelemesi
Yortanlı, Merve (Balıkesir Üniversitesi Fen Bilimleri Enstitüsü, 2018)Zincir uzunluğu 10 karbona kadar olan alkentiyol moleküllerinin altın (111) yüzeyinde fiziksel adsorpsiyonu ve kemisorpsiyonu yoğunluk fonksiyoneli teorisi (DFT) hesaplamaları ile incelendi. Alkentiyollerin altın üzerinde ... -
Anatase TiO2 nanowires functionalized by organic sensitizers for solar cells: A screened Coulomb hybrid density functional study
Ünal, Hatice; Günceler, Deniz; Gülseren, Oğuz; Ellialtioğlu, Şinasi; Mete, Ersen (Amer Inst Physics, 2015)The adsorption of two different organic molecules cyanidin glucoside (C21O11H20) and TA-St-CA on anatase (101) and (001) nanowires has been investigated using the standard and the range separated hybrid density functional ... -
Atomic and electronic structure of Sr/Si(0 0 1)-(2 × 2)
The adsorption of Sr on the Si(0 0 1) surface with the semiantiphase dimer (2 × 2) reconstruction is studied, based upon the ab initio pseudopotential calculations. It is calculated that the semiantiphase dimer (2 × 2) ... -
Atomic and electronic structure of Sr/Si(001)-(2 x 2)
Çakmak, Mükerrem; Mete, Ersen; Ellialtıoğlu,Şinasi (Elsevier Science Bv, 2006)The adsorption of Sr on the Si(001) surface with the semiantiphase dimer (2 x 2) reconstruction is studied, based upon the ab initio pseudopotential calculations. It is calculated that the sermantiphase dimer (2 x 2) ... -
Carboxyl- and amine-functionalized carboranethiol SAMs on Au(111): A dispersion-corrected density functional theory study
Yortanlı, Merve; Mete, Ersen (Amer Physical Soc, 2020)The morphological and electronic properties of isolated and monolayer phases of carboxyl- and amine-functionalized carboranethiols on unreconstructed Au(111) were determined using density functional theory calculations ... -
Common surface structures of graphene and Au(111): The effect of rotational angle on adsorption and electronic properties
Yortanlı, Merve; Mete, Ersen (Amer Inst Physics, 2019)Graphene adsorption on the Au(111) surface was explored to identify its common surface structures by means of van der Waals corrected density functional theory calculations. The alignment of graphene in the form of certain ... -
Cs adsorption on Si(001) surface: An ab initio study
First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Cs adsorption on the Si(001) surface for 0.5 and 1 ML coverages. We found that ... -
Density functional theory investigation of carboranethiolarboranethiolarboranethiol self-assembled monolayers on Au(111)
Danışman, Mehmet Fatih; Mete, Ersen; Güney, Gülden; Yılmaz, Ayşen (Amer. Chemical Soc., 2016)Özet yok -
DFT study of noble metal impurities on TiO2(110)
Mete, Ersen; Gülseren, Oğuz; Ellialtıoğlu, Şinasi (Springer, 2012)Atomic and electronic structures of TiO2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density ... -
DFT study of Rb/Si(100)-2 x 1 system
Mete, Ersen; Shaltaf, Riad; Ellialtıoğlu,Süleyman Şinasi (Elsevier Science Bv, 2005)We have investigated Rb adsorption on the Si(100) surface for 0.5 and 1 monolayer coverages using the total energy method with norm-conserving pseudopotentials. For 2 x 1 reconstruction at 1 ML coverage symmetrized dimers ... -
Dispersion corrected dft study of pentacene thin films on flat and vicinal au (111) surfaces
Mete, Ersen; Danışman, Mehmet Fatih (Amer Chemical Soc, 2015)Here we present a density functional theory study of pentacene ultrathin films on flat and vicinal [(455)] Au(111) surfaces. We have performed crystal and electronic structure calculations by using PBE and optB86b-vdW ... -
Double perovskite structure induced by co addition to pbtio3: Insights from dft and experimental solid-state NMR spectroscopy
Mete, Ersen; Odabaşı, Selda; Mao, Haiyan; Chung, Tiffany; Ellialtıoğlu, Şinasi; Reimer, Jeffrey A.; Gülseren, Oğuz; Üner, Deniz (Amer Chemical Soc, 2019)The effects of Co addition on the chemical and electronic structure of PbTiO3 were explored both by theory and through experiment. Cobalt was incorporated into PbTiO3 during the sol-gel process with the X-ray diffraction ... -
Düşük boyutlu titanya kesitlerinde safsızlık modellerinin elektron dinamiği
Ünal, Hatice (Balıkesir Üniversitesi Fen Bilimleri Enstitüsü, 2015)(101) ve (001) yüzey kesitli ince nanotel formundaki kuazi-bir-boyutlu anataz titanyum dioksit nanoyapıların elektronik özellikleri ve görünür fotoabsorpsiyon karakteristikleri standart, hibrit yoğunluk fonksiyoneli ve ... -
Dye adsorbates BrPDI, BrGly, and BrAsp on anatase TiO2(001) for dye-sensitized solar cell applications
Çakır, Deniz; Gülseren, Oğuz; Mete, Ersen; Ellialtıoğlu, Şinasi (Amer Physical Soc, 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 hydrogenation on B/Si(001)-(1 x 2)
Çakmak, Mükerrem; Mete, Ersen; Ellialtıoğu, Şinasi (Elsevier Science Bv, 2007)Ab initio calculations, based on pseudopotentials and density functional theory, have been performed to investigate the effect of hydrogenation on the atomic geometries and the energetics of substitutional boron on the ... -
Effect of molecular and electronic structure on the light-harvesting properties of dye sensitizers
Mete, Ersen; Üner, Deniz; Çakmak, Mehmet; Gülseren, Oğuz; Ellialtoğlu, Süleyman Şinasi (Amer Chemical Soc, 2007)The systematic trends in structural and electronic properties of perylenediimide (PDI)-derived dye molecules have been investigated by DFT calculations based on the projector-augmented wave (PAW) method including ... -
Electronic and optical properties of Cr and Cr-N doped anatase TiO 2 from screened Coulomb hybrid calculations
Mete, Ersen; Çelik, Veysel (IOP Publishing Ltd, 2013)We studied the electronic and atomic structures of anatase TiO2 codoped with Cr and N using hybrid density functional theory calculations. The nonlocal screened Hartree-Fock exchange energy is partially mixed with the ... -
Electronic structures and optical spectra of thin anatase TiO2 nanowires through hybrid density functional and quasiparticle calculations
Ünal, Hatice; Gülseren, Oğuz; Ellialtıoğlu,Şinasi; Mete, Ersen (Amer Physical Soc, 2014)The electronic properties of quasi-one-dimensional anatase TiO2 nanostructures, in the form of thin nanowires having (101) and (001) facets, have been systematically investigated using the standard, hybrid density functional ... -
Elucidating the barriers on direct water splitting: Key role of oxygen vacancy density and coordination over PbTiO3 and TiO2
Mete, Ersen; Ellialtıoğlu, Şinasi; Gülseren, Oğuz; Üner, Deniz (Amer Chemical Soc, 2021)In this work, using the state-of-the-art first-principles calculations based on density functional theory, we found that the concentration and coordination of surface oxygen vacancies with respect to each other were critical ... -
Free standing double walled boron nanotubes
Sebetçi, Ali; Mete, Ersen; Boustani, İhsan (Pergamon-Elsevier Science Ltd, 2008)Based on density functional calculations we propose stable structures of free standing double walled boron nanotubes in the form of two single walled boron nanotubes (SWBNTs) inside one another. Puckering of the boron ...
