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Article Citation - WoS: 58Two-Dimensional Fluorinated Boron Sheets: Mechanical, Electronic, and Thermal Properties(Amer Chemical Soc, 2018) Pekoz, Rengin; Konuk, Mine; Kilic, M. Emin; Durgun, EnginThe synthesis of atomically thin boron sheets on a silver substrate opened a new area in the field of two-dimensional systems. Similar to hydrogenated and halogenated graphene, the uniform coating of borophene with fluorine atoms can lead to new derivatives of borophene with novel properties. In this respect, we explore the possible structures of fluorinated borophene for varying levels of coverage (BnF) by using first-principles methods. Following the structural optimizations, phonon spectrum analysis and ab initio molecular dynamics simulations are performed to reveal the stability of the obtained structures. Our results indicate that while fully fluorinated borophene (BF) cannot be obtained, stable configurations with lower coverage levels (B4F and B2F) can be attained. Unveiling the stable structures, we explore the mechanical, electronic, and thermal properties of (BnF). Fluorination significantly alters the mechanical properties of the system, and remarkable results, including direction-dependent variation of Young's modulus and a switch from a negative to positive Poisson's ratio, are obtained. However, the metallic character is preserved for low coverage levels, and metal to semiconductor transition is obtained for B2F. The heat capacity at a low temperature increases with an increasing F atom amount but converges to the same limiting value at high temperatures. The enhanced stability and unique properties of fluorinated borophene make it a promising material for various high-technology applications in reduced dimensions.Article Citation - WoS: 19Citation - Scopus: 18Deviations From Born-Oppenheimer Theory in Structural Chemistry: Jahn-Teller, Pseudo Jahn-Teller, and Hidden Pseudo Jahn-Teller Effects in C3h3< and C3h3<(Amer Chemical Soc, 2013) Kayi, H.; Garcia-Fernandez, P.; Bersuker, I. B.; Boggs, J. E.The electronic structure and vibronic coupling in two similar molecular systems, radical C3H3 and anion C3H3-, in ground and excited states, are investigated in detail to show how their equilibrium structures, in deviation from the Born-Oppenheimer approximation, originate from the vibronic mixing of at least two electronic states, producing the Jahn-Teller UT), pseudo JT (PJT), and hidden PJT effects. Starting with the high-symmetry geometry D3h of C3H3, we evaluated its 2-fold degenerate ground electronic state 2E" and two lowest excited states 2A,' and 2E' and found that all of them contribute to the distortion of the ground state via the JT vibronic coupling problem E" e' and two PJT problems (E" + A(1)') circle star e" and (E" + E') circle times (a2" + e"); all the three active normal modes e'(1335 e"(1030 cm(-1)), and a2"(778 cm(-1)) are imaginary, meaning that all the three vibronic couplings are sufficiently strong to cause instability, albeit in different directions. The first of them, the ground state JT effect, enhances one of the C-C bonds (toward an ethylenic form with C-2v symmetry), while the two PJT effects produce, respectively, cis (a(2)" toward C-3v symmetry) and trans (e") puckering of the hydrogen atoms. As a result, C3H3 has two coexisting equilibrium configurations with different geometry. In the C3H3- anion, the ground electronic state in DA symmetry is an orbitally nondegenerate spin triplet (3)A(2)' with a group of close in energy singlet and triplet excited states in the order of (1)A(1),', (3)A(1)', E-1", E-3", and E-1'. This shows that two PJT couplings, (3A(2)' + (3)A(1)") circle times a(2)" and (3A2' + 3E") e", may influence the geometry of the equilibrium structure in the 3A2' state. Indeed, both vibrational modes, a(2)"(1034 cm(-1)) and e"(1284 cm(-1)), are imaginary in this state. Similar to the radical case, they produce, respectively, cis (a(2)") and trans (e") puckering of the hydrogen atoms, but no e' distortion of the basic C-3 triangle; the equilibrium configuration with Cs symmetry occurs along the stronger e" distortions. Another higher-in-energy triplet-state minimum with C-2v symmetry emerges as a result of a strong JTE in the excited 3E" electronic state. In addition to these APES minima with spin-triplet electronic states, the system has a coexisting minimum with a spin-singlet electronic state, which is shown to be due to the hidden PJT effect that couples two singlet excited states. The two lowest equilibrium configurations of the C3H3- anion with different geometry and spin realize a (common to all electronic e(2) configurations) magnetic and structural bistability accompanied by a spin crossover. Some general spectroscopic consequences are also noted. As a whole, this article is intended to demonstrate the efficiency of the vibronic coupling approach in rationalizing the origin of complicated structural features of molecular systems as due to a combination of nonadiabatic JT effects.Article Citation - WoS: 7Citation - Scopus: 7Dft Insights Into Noble Gold-Based Compound Li5aup2: Effect of Pressure on Physical Properties(Amer Chemical Soc, 2023) Surucu, Gokhan; Gencer, Aysenur; Surucu, Ozge; Ali, Md. AshrafIn this study, the Li5AuP2 compound is investigated in detail due to the unique chemical properties of gold that are different from other metals. Pressure is applied to the compound from 0 to 25 GPa to reveal its structural, mechanical, electronic, and dynamical properties using density functional theory (DFT). Within this pressure range, the compound is optimized with a tetragonal crystal structure, making it mechanically and dynam-ically stable above 18 GPa and resulting in an increment of bulk, shear, and Young's moduli of Li5AuP2. Pressure application, furthermore, changes the brittle or ductile nature of the compound. The anisotropic elastic and sound wave velocities are visualized in three dimensions. The thermal properties of the Li5AuP2 compound are obtained, including enthalpy, free energy, entropy x T, heat capacity, and Debye temperature. The electronic properties of the Li5AuP2 compound are studied using the Perdew-Burke-Ernzerhof (PBE) and Heyd-Scuseria-Ernzerhof (HSE) functionals. The pressure increment is found to result in higher band gap values. The Mulliken and bond overlap populations are also determined to reveal the chemical nature of this compound. The optical properties, such as dielectric functions, refractive index, and energy loss function of the Li5AuP2 compound, are established in detail. To our knowledge, this is the first attempt to study this compound in such detail, thus, making the results obtained here beneficial for future studies related to the chemistry of gold.Article Citation - WoS: 25Citation - Scopus: 28Semi-Ipn Chitosan/Peg Microspheres and Films for Biomedical Applications: Characterization and Sustained Release Optimization(Amer Chemical Soc, 2012) Gunbas, Ismail Dogan; Sezer, Umran Aydemir; Iz, Sultan Gulce; Gurhan, Ismet Deliloglu; Hasirci, NesrinMicro drug carriers are one of the efficient methods for local or systemic cancer treatment. In this study, the aim was to prepare a novel semi-interpenetrated (semi-IPN) micro system by using biocompatible chitosan (CH) and polyethylene glycol (PEG). Various combinations of the systems were prepared and loaded with a model chemotherapeutic drug, methotrexate (MTX), and the effects of composition on the properties and the release behavior of microspheres were examined. Also, the mechanical and thermal properties were examined on film forms of similar compositions. Increase in cross-linking caused a decrease in particle size of CH from 144 to 91 mu m, while the addition of PEG caused an increase up to 163 mu m. Elastic modulus values of the films first increased and then decreased parallel to PEG content. In vitro studies showed faster MTX release from semi-IPN CH-PEG microspheres as compared to pure CH ones. Promising results were obtained in the development of biodegradable drug vehicles.Article Citation - WoS: 1Citation - Scopus: 1On the Smco Dimer: a Detailed Density Functional Theory Analysis(Amer Chemical Soc, 2010) Oymak, Hueseyin; Erkoc, SakirMaking use of 21 different exchange-correlation functionals, we performed density functional theory calculations, within the effective core potential level, to investigate some spectroscopic and electronic features of the SmCo dimer in its ground state. A particular emphasis was placed on the (spin) multiplicity of SmCo. Most of the functionals under discussion unanimously agreed that the multiplicity of SmCo should be 10. It was observed that the nature of interaction between Sm and Co atoms to form the SmCo dirtier can be described, to a good approximation, by a Lennard-Jones curve. For the multiplicity value 10, the binding energy D, was seen to be in the range 1.08-1.77 eV, while the equilibrium separation distance and the fundamental frequency were found to be r(e) = 2.975 +/- 0.035 angstrom and omega(e) = 120 +/- 10 cm(-1), respectively.Article Citation - WoS: 14Dissociative Adsorption of Water at (211) Stepped Metallic Surfaces by First-Principles Simulations(Amer Chemical Soc, 2017) Pekoz, Rengin; Donadio, DavideSteps at high-index metallic surfaces display higher chemical reactivity than close-packed surfaces and may give rise to selective adsorption and partial dissociation of water. Inspired by differential desorption experiments, we have studied the adsorption and dissociation of water clusters and one-dimensional wires on Pt(211) by density functional theory and molecular dynamics simulations. These calculations reveal that water at the step edges of Pt(211) adsorbs more weakly than at Pt(221), but partial dissociation of adsorbed water clusters is energetically competitive. We observe that the one-dimensional structure proposed experimentally can be realized only by partially dissociated water wires. In addition, weaker adsorption allows the formation of structures in which a number of water molecules detach from the step and form weak hydrogen bonds with the terrace. This study is further extended to the energetics of small water clusters on (211) surfaces of Ir, Rh, and Pd.Article Citation - WoS: 80Citation - Scopus: 86New Approach for the Surface Enhanced Resonance Raman Scattering (serrs) Detection of Dopamine at Picomolar (pm) Levels in the Presence of Ascorbic Acid(Amer Chemical Soc, 2012) Kayat, Murat; Volkan, MurvetThe development of a novel surface-enhanced resonance Raman scattering (SERRS) platform that allows fast and sensitive detection of dopamine (DA) has been reported. The iron-nitrilotriacetic acid attached silver nanoparticle (Ag-Fe(NTA)) substrate provides remarkable sensitivity and reliable repeatability. The advantages of both the surface functionalization for specific analytes and the SERRS are integrated into a single functional unit. While the silver core gives the necessary enhancing properties, the Fe-NTA receptors can trap DA adjacent the silver core and the NTA-Fe-DA complex formed provides resonance enhancement with a 632.8 nm laser. DA could be detected in pM level without any pretreatment with a reliable discrimination against AA, by utilizing low laser power (10 mW) and short data acquisition time (10 s). The high sensitivity along with the improved selectivity of this sensing approach is a significant step toward molecular diagnosis of Parkinson's disease.Article Citation - WoS: 14Citation - Scopus: 8Structural and Optical Properties of Interfacial Inse Thin Film(Amer Chemical Soc, 2024) Emir, Cansu; Tataroglu, Adem; Coskun, Emre; Ocak, Sema BilgeThis study presents a comprehensive investigation of the optical and structural characteristics of the indium selenide (InSe) film prepared on a glass substrate. The structural characteristics of the InSe film were analyzed using characterization techniques including X-ray diffraction, scanning electron microscopy, and energy-dispersive X-ray spectroscopy while the UV-vis spectrophotometry method was used in the spectral range between 500 and 1000 nm to examine the optical characteristics. Thus, the UV-vis spectroscopic data were used to extract several optical parameters including extinction coefficient (k), optical band gap (E-g), refractive index (n), absorption coefficient (alpha), and optical conductivity (sigma(opt)). The optical transition of InSe was found as a direct transition. However, the optical analysis of this study has revealed that the InSe film has the potential to be used in various optoelectronic and photovoltaic applications.Conference Object Antibacterial Activity of Cubic Boron Nitride (cbn) Coatings on Stainless Steel Grade 316 (316l)(Amer Chemical Soc, 2010) Uzunoglu, Emel; Sengonul, Merih; Derici, Kursat; Biriken, Derya; Kaftanoglu, Bilgin; Sengonul, Merih[No Abstract Available]Article Citation - WoS: 52Citation - Scopus: 57Members of Cmy Color Space: Cyan and Magenta Colored Polymers Based on Oxadiazole Acceptor Unit(Amer Chemical Soc, 2012) Ozkut, Merve Icli; Algi, Melek Pamuk; Oztas, Zahide; Algi, Fatih; Onal, Ahmet M.; Cihaner, AtillaIn this study, three novel oxadiazole-based polymers were synthesized and their electrochemical and optical properties were investigated. The polymers were found to have both p- and n-type doping properties accompanied by electrochromic response. Two polymer films exhibit cyan and magenta colors, which constitute two legs of CMY color spaces, in their neutral states and they are soluble in common-organic solvents. According to the color mixing theory, all colors in the visible spectrum including black color can be obtained by using these polymers with a yellow colored electrochromic polymer. Among these polymers, the polymer bearing propyledioxythiophene donor units has some superior properties like high stability (it retains 94% of its electroactivity after 2000 cycles), solubility, and high coloration efficiency (230 cm(2)/C), whereas as expected ethylenedioxythiophene containing one has the lowest band gap as 1.08 eV.
