Browsing by Author "Vurdu, CD"
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Web of Science Developing interaction potential for H (2H) -> Cu(111) interaction system: A numerical study(2010.01.01) Vurdu, CD; Guvenc, ZBWeb of Science EFFECT OF Fe-Ni SUBSTITUTION IN FeNiSiB SOFT MAGNETIC ALLOYS PRODUCED BY MELT SPINNING(2021.01.01) Kilicaslan, MF; Yilmaz, Y; Akgul, B; Karatas, H; Vurdu, CDWeb of Science Effect of Ni Addition on the Morphology and Microstructure of Both Conventional Cast and Melt-Spun of Al-Si-Fe-Nb (at wt%) Alloy(2019.01.01) Kilicaslan, MF; Altaib, SS; Vurdu, CDWeb of Science Electronic-Topological and Neural Network Approaches to the Structure-Antimycobacterial Activity Relationships Study on Hydrazones Derivatives(2015.01.01) Kandemirli, F; Vurdu, CD; Basaran, MA; Sayiner, HS; Shvets, N; Dimoglo, A; Kovalish, V; Polat, TWeb of Science H(D) -> D(H)+Cu(111) collision system: Molecular dynamics study of surface temperature effects(2011.01.01) Vurdu, CD; Guvenc, ZBWeb of Science Investigation of H(2H) - Pt(111) Interaction System: using Density Functional Methods(2015.01.01) Vurdu, CD; Cavus, MS; Kandemirli, FWeb of Science Quantum chemical calculations and interpretation of electronic transitions and spectroscopic characteristics belonging to 1-(3-Mesityl-3-methylcyclobutyl)-2-(naphthalene-1-yloxy)ethanone(2015.01.01) Koca, M; Arici, C; Muglu, H; Vurdu, CD; Kandemirli, F; Zalaoglu, Y; Yildirim, GWeb of Science Quasiclassical studies of Eley-Rideal and hot-atom reactions on a surface at 94 K : H(D) -> D(H)+Cu(111)(2007.01.01) Vurdu, CD; Ozcelik, S; Guvenc, ZBWeb of Science Publication Reaction mechanisms of H(D) → D(H) + Pt(111) interaction system: Quasiclassical molecular dynamics simulations(2021-04-01) Vurdu C.D.; Vurdu, CDReaction mechanisms of the H(or D) → D(or H) + Pt(111) interaction system have been proposed by using quasiclassical molecular dynamics simulations. First, the adsorbate atoms are dispersed randomly over the surface’s adsorption sites to form 0.18 ML, 0.25 ML, and 0.50 ML of coverages. Since the surface is considered to be resilient, thanks to imitating the multi-layer slab by using a function of many-body embedded-atom potential energy, the slab atoms can move because of the implemented external forces. Thus, energy transfer from the incident atom to surface atoms and adsorbates has been considered a real collision system. Moreover, the London-Eyring-Polanyi-Sato function is modified to model interaction between the adsorbates and slab atoms. In addition to desorption of HD and H2(or D2) after the collision of the incoming H(or D) atom with the surface, subsurface penetration, sticking on the surface, and inelastic reflection of the incident atom have been investigated in detail as the reaction mechanisms on the surface. In addition, isotopic effects on reaction mechanisms have been analyzed in depth and shown. Also, hot-atom and Eley-Rideal mechanisms have been examined and explained. The hot-atom mechanism is responsible for the formation of H2/D2 products. Furthermore, the sticking rate on the surface is lower than the rate of subsurface penetration.Web of Science Synthesis and Quantum Chemical Calculations of 4-(2-Fluorophenyl)-1-(2-oxoindolin-3-ylidene)thiosemicarbazone and its Zinc(II) Complex(2013.01.01) Kandemirli, F; Akkaya, Y; Vurdu, CDPublication The Adsorption and Diffusion Manners of Hydrogen Atoms on Pt (100), Pt (110), and Pt (111) Surfaces(2018-01-01) Vurdu C.; Vurdu, CDIn this study, the interactions between H atoms and the (100), (110), and (111) surfaces of platinum have been investigated by using the London-Eyring-Polanyi-Sato (LEPS) potential function. The adsorption zones (sites) and LEPS energy values of these sites have been determined theoretically. In addition, the potential-energy surfaces for each Pt surface have been obtained in detail. Further, the adsorption sites on the surface, scattering from the surface, diffusion paths on the surface, and transition regions to the subsurface, have been determined and the differences have been examined in detail among the surfaces. From these results, it is found that an H atom has the lowest binding energy at the hollow sites on the Pt (100) and Pt (111) surfaces and that it has the lowest binding energy at the long-bridge sites on the Pt (110) surface. It has also been determined that the hollow sites on the three surfaces are the regions through which H atoms can penetrate into the subsurface. In addition, it has also been found that, for each of the three Pt surfaces, the diffusion of an H atom across the surface may follow a bridge-hollow-bridge pathway. These results are in agreement with previous experimental and theoretical results. Besides, the adsorption and diffusion manners of hydrogen atoms on each of the Pt surfaces have been analyzed deeply.Web of Science Web of Science The Quantum Chemical Calculations of Serine, Therionine and Glutamine(2014.01.01) Kandemirli, F; Saracoglu, M; Amin, MA; Basaran, MA; Vurdu, CDWeb of Science The Quantum Chemical Calculations of Some Thiazole Derivatives(2015.01.01) Saracoglu, M; Kandemirli, F; Amin, MA; Vurdu, CD; Cavus, MS; Sayiner, G