Zobrazeno 1 - 10
of 54
pro vyhledávání: '"Ellialtıoğlu, Şinasi"'
In this work, using the state-of-the-art first principles calculations based on density functional theory, we found that the concentration as well as coordination of surface oxygen vacancies with respect to each other were critical for direct water-s
Externí odkaz:
http://arxiv.org/abs/2009.08223
Publikováno v:
In Applied Surface Science 15 March 2023 613
Autor:
Mete, Ersen, Odabaşı, Selda, Mao, Haiyan, Chung, Tiffany, Ellialtıoğlu, Şinasi, Reimer, Jeffrey A., Gülseren, Oğuz, Uner, Deniz
Publikováno v:
J. Phys. Chem. C 2019, 123, 44, 27132-27139
The effects of Co addition on the chemical and electronic structure of PbTiO$_3$ were explored both by theory and through experiment. Cobalt was incorporated to PbTiO$_3$ during sol gel process. The XRD data of the compounds confirmed the perovskite
Externí odkaz:
http://arxiv.org/abs/1803.03048
Autor:
Kaderoğlu, Çağıl, Shamkhali, Amir Nasser, Safdari, Fatemeh, Abedi, Marjan, Ellialtıoğlu, Şinasi
Publikováno v:
In Applied Surface Science 15 July 2021 554
Publikováno v:
Journal of Applied Physics 118, 194301 (2015)
The adsorption of two different organic molecules cyanidin glucoside (C$_{21}$O$_{11}$H$_{20}$) and TA-St-CA on anatase (101) and (001) nanowires have been investigated using the standard and the range separated hybrid density functional theory calcu
Externí odkaz:
http://arxiv.org/abs/1507.05236
Publikováno v:
J. Phys. Chem. C 118, 24776, (2014)
The adsorption of organic molecules coumarin and the donor-$\pi$-acceptor type tetrahydroquinoline (C2-1) on anatase (101) and (001) nanowires have been investigated using screened Coulomb hybrid density functional theory calculations. While coumarin
Externí odkaz:
http://arxiv.org/abs/1407.1331
Publikováno v:
Phys. Rev. B 89, 205127 (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 and quasiparticle calcula
Externí odkaz:
http://arxiv.org/abs/1403.5643
Publikováno v:
Eur. Phys. J. B (2012) 85: 204
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory calculation
Externí odkaz:
http://arxiv.org/abs/1109.3029
Publikováno v:
Phys. Rev. B 84, 115407 (2011)
Physically reasonable electronic structures of reconstructed rutile TiO_2(110)-(1x2) surfaces were studied using density functional theory (DFT) supplemented with Hubbard U on-site Coulomb repulsion acting on the d electrons, so called as the DFT+U a
Externí odkaz:
http://arxiv.org/abs/1104.3072
Publikováno v:
Phys. Rev. B 82, 205113 (2010)
The adsorption profiles and electronic structures of Pt$_n$ (n = 1--4) clusters on stoichiometric, reduced and reconstructed rutile TiO$_2$(110) surfaces were systematically studied using on site d-d Coulomb interaction corrected hybrid density funct
Externí odkaz:
http://arxiv.org/abs/1008.3631