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: 7
    Citation - Scopus: 8
    Hydrogenation-driven phase transition in single-layer TiSe2
    (IOP Publishing Ltd., 2017) İyikanat, Fadıl; Kandemir, Ali; Özaydın, H. Duygu; Senger, Ramazan Tuğrul; Şahin, Hasan
    First-principles calculations based on density-functional theory are used to investigate the effects of hydrogenation on the structural, vibrational, thermal and electronic properties of the charge density wave (CDW) phase of single-layer TiSe2. It is found that hydrogenation of single-layer TiSe2 is possible through adsorption of a H atom on each Se site. Our total energy and phonon calculations reveal that a structural phase transition occurs from the CDW phase to the T d phase upon full hydrogenation. Fully hydrogenated TiSe2 presents a direct gap semiconducting behavior with a band gap of 119 meV. Full hydrogenation also leads to a significant decrease in the heat capacity of single-layer TiSe2.
  • Article
    Citation - WoS: 14
    Citation - Scopus: 14
    Two-Dimensional Finite Elements Model for Selenium Transport in Saturated and Unsaturated Zones
    (Springer Verlag, 2010) Tayfur, Gökmen; Tanji, Kenneth K.; Baba, Alper
    A two-dimensional finite element model was developed to simulate species of selenium transport in two dimensions in both saturated and unsaturated soil zones. The model considers water, selenate, selenite, and selenomethionine uptake by plants. It also considers adsorption and desorption, oxidation and reduction, volatilization, and chemical and biological transformations of selenate, selenite, and selenomethionine. In addition to simulating water flow, selenate, selenite, and selenomethionine transport, the model also simulates organic and gaseous selenium transport. The developed model was applied to simulate two different observed field data. The simulation of the observed data was satisfactory, with mean absolute error of 48.5 μg/l and mean relative error of 8.9%. © 2009 Springer