PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Permanent URI for this collectionhttps://hdl.handle.net/11147/7645
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Article Dimensionality Effects in Anisotropic Single Layers TiSe5 and TiTe5: a Comparative Study of 2D Sheets and 1D Nanochains(IOP Publishing Ltd, 2026) Yağmurcukardeş, Mehmet; Kutay Tamdogan, Omer; Bozkurt, Yagmur; Cetin, Zebih; Yagmurcukardes, Mehmet; 04.04. Department of Photonics; 04. Faculty of Science; 01. Izmir Institute of TechnologyIn this study, we present a comprehensive first-principles investigation of the structural, vibrational, and electronic properties of titanium pentachalcogenide structures in both two-dimensional (2D) and one-dimensional (1D) nanochain (NC) forms. Total energy and geometry optimizations reveal that the 2D TiX5 (X = Se, Te) structures exhibit in-plane anisotropy arising from the trigonal prismatic TiX3 units interconnected via the chalcogenide chains. Phonon band dispersions and elastic tensor elements confirm the dynamical and mechanical stability of the 2D layers, respectively. Electronically, while TiTe5 is a metal, TiSe5 possesses direct band gap semiconducting behavior. In addition, free-standing 1D NC counterparts, which are sub-units of the 2D structures, are investigated by means of their stability. Three stable 1D NCs, namely TiTe5-NC, TiSe7-NC, and TiTe7-NC, are found to be composed of edge-sharing TiX6-like units with either five- or seven-fold coordination. The dynamically stable 1D NCs are shown to be semiconductors with relatively larger band gaps as compared to 2D layers. Predicted Raman spectra reveal clear signatures of vibrational mode evaluations as a result of quantum confinement from the 2D layer to the 1D NC. Moreover, finite-temperature ab-initio quantum molecular dynamics simulations at 300 K confirm the thermal stability of both the 2D TiX5 layers and 1D NC derivatives, showing that the Ti-based systems retain their structural integrity under ambient conditions and are feasible candidates for experimental synthesis. Our findings highlight the formation of stable semiconducting 1D NCs of Ti-pentachalcogenides from their 2D counterparts.Article Citation - WoS: 10Citation - Scopus: 9Quantifying Hydrogen Bonding Using Electrically Tunable Nanoconfined Water(Nature Portfolio, 2025) Yağmurcukardeş, Mehmet; Bhattacharya, Anupam; Yagmurcukardes, Mehmet; Kravets, Vasyl; Diaz-Nunez, Pablo; Mullan, Ciaran; Mishchenko, Artem; 04.04. Department of Photonics; 04. Faculty of Science; 01. Izmir Institute of TechnologyHydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between electropositive hydrogen and electronegative acceptors, fail to quantitatively capture bond strength, directionality, or cooperativity, and cannot predict the properties of complex hydrogen-bonded materials. Here, we introduce a concept of hydrogen bonds as elastic dipoles in an electric field, which captures a wide range of hydrogen bonding phenomena in various water systems. Using gypsum, a hydrogen bond heterostructure with two-dimensional structural crystalline water, we calibrate the hydrogen bond strength through an externally applied electric field. We show that our approach quantifies the strength of hydrogen bonds directly from spectroscopic measurements and reproduces a wide range of key properties of confined water reported in the literature. Using only the stretching vibration frequency of confined water, we can predict hydrogen bond strength, local electric field, O-H bond length, and dipole moment. Our work also introduces hydrogen bond heterostructures - a class of electrically and chemically tunable materials that offer stronger, more directional bonding compared to van der Waals heterostructures, with potential applications in areas such as catalysis, separation, and energy storage.