Browsing by Author "Erbahar, Doğan"
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A cobalt arylphosphonate MOF – superior stability, sorption and magnetism
Zorlu, Yunus; Erbahar, Doğan; Çetinkaya, Ahmet; Bulut, Aysun; Erkal, Turan S.; Yazaydın, A. Özgür; Beckmann, Jens; Yücesan, Gündoğ (Royal Society of Chemistry, 2019-01)We report a novel metal-organic framework (MOF) based on a cobalt arylphosphonate, namely, [Co2(H4-MTPPA)]·3NMP·H2O (1·3NMP·H2O), which was prepared solvothermically from the tetrahedral linker tetraphenylmethane ... -
DFT and semi-empirical analyses of Cr-3(+) and Fe3+ impurity centers in Cs2NaYF6: Microscopic insight into structural properties
Erbahar, Doğan; Emül, Yakup; Açıkgöz, Muhammed (Elsevier, 2019)A detailed microscopic study of the local geometry was performed for the cation sites in fluoroelpasolite Cs2NaYF6 crystal doped with 3d ions (Cr3+ and Fe3+). Electronic structure of pure, Crdoped and Fe-doped Cs2NaYF6 has ... -
Microscopic insight into electronic and structural properties of Cr3+ and Fe3+ impurities in Cs2NaAlF6 via DFT and SPM analyses
Erbahar, Doğan; Emül, Yakup; Açıkgöz, Muhammed (Elsevier, 2019)Allowing high transition metal (TM) ions doping concentrations makes the fluoroelpasolite crystals Cs2NaMF6 (M=Al, Ga) quite interesting in various laser applications. In this study, we explored the influence of the dopant ... -
Sensing volatile organic compounds by phthalocyanines with metal centers: exploring the mechanism with measurements and modelling
Erbahar, Doğan; Berber, Savaş; Erbahar, Dilek D. (Springer, 2019)Ab initio density functional theory calculations can be used to study the electronic structure of phthalocyanines (Pcs) with different metal centers and functional groups as well as their interaction with selected organic ...
