Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Permanent URI for this collectionhttps://hdl.handle.net/11147/7148
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Article Citation - WoS: 10Citation - Scopus: 11Single layer PbI2: Hydrogenation-driven reconstructions(Royal Society of Chemistry, 2016) Bacaksız, Cihan; Şahin, HasanBy performing density functional theory-based calculations, we investigate how a hydrogen atom interacts with the surfaces of monolayer PbI2 and how one- and two-side hydrogenation modifies its structural, electronic, and magnetic properties. Firstly, it was shown that the T-phase of single layer PbI2 is energetically more favorable than the H-phase. It is found that hydrogenation of its surfaces is possible through the adsorption of hydrogen on the iodine sites. While H atoms do not form a particular bonding-type at low concentration, by increasing the number of hydrogenated I-sites well-ordered hydrogen patterns are formed on the PbI2 matrix. In addition, we found that for one-side hydrogenation, the structure forms a (2 × 1) Jahn-Teller type distorted structure and the bandgap is dramatically reduced compared to hydrogen-free single layer PbI2. Moreover, in the case of full hydrogenation, the structure also possesses another (2 × 2) reconstruction with a reduction in the bandgap. The easily tunable electronic and structural properties of single layer PbI2 controlled by hydrogenation reveal its potential uses in nanoscale semiconducting device applications.Article Citation - WoS: 5Citation - Scopus: 6Donor- And/Or Acceptor-Substituted Expanded Radialenes: Theory, Synthesis, and Properties(American Chemical Society, 2014) Ramsaywack, Sharwatie; Karaca, Sıla; Gholami, Mojtaba; Murray, Adrian H.; Hampel, Frank; McDonald, Robert; Elmacı, Nuran; Lüthi, Hans Peter; Tykwinski, Rik R.The synthesis of donor- (D) and/or acceptor (A)-expanded [4]radialenes has been developed on the basis of readily available dibromoolefin (7), tetraethynylethene (10 and 20), and vinyl triflate (12) building blocks. The successful formation of D/A radialenes relies especially on (1) effective use of a series alkynyl protecting groups, (2) Sonogashira cross-coupling reactions, and (3) the development of ring closing reactions to form the desired macrocyclic products. The expanded [4]radialene products have been investigated by spectroscopic (UV-vis absorption and emission) and quantum chemical computational methods (density functional theory and time dependent DFT). The combined use of theory and experiment provides a basis to evaluate the extent of D/A interactions via the cross-conjugated radialene framework as well as an interpretation of the origin of D/A interactions at an orbital level.Conference Object Citation - WoS: 137Citation - Scopus: 154Thermal Stabilisation of Poly(vinyl Chloride) by Organotin Compounds(Elsevier Ltd., 2005) Arkış, Esen; Balköse, DevrimThe effect of LSN 117 (dioctyl tin bis isooctyl thioglycollate, an organotin compound) on the heat stability of plasticised PVC was investigated in this study. The organotin stabiliser had carbonyl and carboxylate groups and PVC contained traces of Fe, Zn, Ca, Cu and Sn. The heat stability of the films were tested at 140 °C and 160 °C or 180 °C by heating in an air circulation oven up to 2 h and by measuring HCl evolved using a Metrohm 763 PVC thermomat and by thermogravimetric analysis. The onset of HCl evolution was at 14.3 and 2.5 h at 140 °C and 160 °C, respectively, for PVC film without LSN117. On the other hand, the film with LSN117 did not evolve HCl in 30.3 h at 140 °C. HCl started to evolve from the films with LSN 117 in 14.3 h at 160 °C. The TGA curve also indicated PVC film with LSN 117 degraded at higher temperatures than control films. LSN 117 was found to be a good heat stabiliser for plasticised PVC and it did not have any detrimental effect on mechanical properties.