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Permanent URI for this collectionhttps://hdl.handle.net/20.500.14288/6
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Publication Open Access Emergence of near-infrared photoluminescence via ZnS shell growth on the AgBiS2 nanocrystals(American Chemical Society, 2024) Department of Chemistry; Department of Electrical and Electronics Engineering; Önal, Asım; Kaya, Tarık Safa; Metin, Önder; Nizamoğlu, Sedat; Department of Chemistry; Department of Electrical and Electronics Engineering; Graduate School of Sciences and Engineering; College of Sciences; College of EngineeringAgBiS2 nanocrystals (NCs), composed of nontoxic, earth-abundant materials and exhibiting an exceptionally high absorption coefficient from visible to near-infrared (>105 cm(-1)), hold promise for photovoltaics but have lack of photoluminescence (PL) due to intrinsic nonradiative recombination and challenging shell growth. In this study, we reported a facile wet-chemical approach for the epitaxial growth of ZnS shell on AgBiS2 NCs, which triggered the observation of PL emission in the near-infrared (764 nm). Since high quality of the core is critical for epitaxial shell growth, we first obtained rock-salt structured AgBiS2 NCs with high crystallinity, nearly spherical shape and monodisperse size distribution (<6%) via a dual-ligand approach reacting Ag-Bi oleate with elemental sulfur in oleylamine. Next, a zincblende ZnS shell with a low-lattice mismatch of 4.9% was grown on as-prepared AgBiS2 NCs via a highly reactive zinc (Zn(acac)(2)) precursor that led to a higher photoluminescence quantum yield (PLQY) of 15.3%, in comparison with a relatively low reactivity precursor (Zn(ac)(2)) resulting in reduced PLQY. The emission from AgBiS2 NCs with ultrastrong absorption, facilitated by shell growth, can open up new possibilities in lighting, display, and bioimaging.Publication Open Access Development of highly luminescent and cytocompatible near-IR-emitting aqueous Ag2S quantum dots(Royal Society of Chemistry (RSC), 2012) Çizmeciyan, M. Natali; Erdem, Rengin; Özen, Can; Kurt, Adnan; N/A; Department of Physics; Department of Chemistry; Hocaoğlu, İbrahim; Sennaroğlu, Alphan; Acar, Havva Funda Yağcı; PhD Student; Faculty Member; Department of Physics; Department of Chemistry; Graduate School of Sciences and Engineering; College of Sciences; N/A; 23851; 178902Colloidally stable and highly luminescent near-IR emitting Ag2S quantum dots (NIRQDs) were prepared by a very simple aqueous method using 2-mercaptopropionic acid (2MPA) as a coating. Emission of Ag2S-2MPA NIRQDs can be tuned between 780 and 950 nm. These NIRQDs have photoluminescence quantum yields (PLQY) around 7–39% and exhibit excellent cytocompatibility even at 600 mg mL 1 in NIH/3T3 cells. With such improved properties, Ag2S-2MPA NIRQDs have a great potential in practical bio-applications.Publication Open Access Modification of the surface plasmon enhanced optical forces on metal nanorod pairs by axial rotation and by dielectric intralayer(Elsevier, 2014) Department of Physics; Yalçın, Aybike Ural; Güven, Kaan; Müstecaplıoğlu, Özgür Esat; Faculty Member; Faculty Member; Department of Physics; College of Sciences; N/A; 52290; 1674We investigate numerically the effect of axial rotation and the presence of a dielectric intralayer on the spectral behavior of the optical force on a gold nanorod pair. The frequency spectrum of the optical force is obtained through the Maxwell stress tensor formulation and the full vectorial solution of electromagnetic waves. The common and the relative forces, which are defined through the optical force acting on each nanorod, are computed for different axial rotations and for different permittivity and thickness of the dielectric intralayer. We found that both the misalignment and the dielectric intralayer can be utilized to tailor the magnitude and direction of the relative optical force, providing a tunable attractive or repulsive response between the nanorods. (C) 2014 Elsevier B.V. All rights reserved.Publication Open Access Optimum folding pathways of proteins: their determination and properties(American Institute of Physics (AIP) Publishing, 2006) Department of Chemical and Biological Engineering; Güner, Pınar Tatar; Arkun, Yaman; Erman, Burak; Teaching Faculty; Faculty Member; Faculty Member; Department of Chemical and Biological Engineering; College of Engineering; 188227; 108526; 179997We develop a dynamic optimization technique for determining optimum folding pathways of proteins starting from different initial configurations. A coarse-grained Go model is used. Forces acting on each bead are (i) the friction force, (ii) forces from bond length constraints, (iii) excluded volume constraints, and (iv) attractive forces between residue pairs that are in contact in the native state. An objective function is defined as the total attractive energy between nonbonded residues, which are neighbors in the native state. The objective function is minimized over all feasible paths, satisfying bond length and excluded volume constraints. The optimization problem is nonconvex and contains a large number of constraints. An augmented Lagrangian method with a penalty barrier function was used to solve the problem. The method is applied to a 36-residue protein, chicken villin headpiece. Sequences of events during folding of the protein are determined for various pathways and analyzed. The relative time scales are compared and scaled according to experimentally measured events. Formation times of the helices, turn, and the loop agree with experimental data. We obtain the overall folding time of the protein in the range of 600 ns-1.2 mu s that is smaller than the experimental result of 4-5 mu s, showing that the optimal folding times that we obtain may be possible lower bounds. Time dependent variables during folding and energies associated with short- and long-range interactions between secondary structures are analyzed in modal space using Karhunen-Loeve expansion.Publication Open Access Optimal reduced dimensional representation of classical molecular dynamics(American Institute of Physics (AIP) Publishing, 2003) Dey, Bijoy K.; Rabitz, H.; Department of Mathematics; Aşkar, Attila; Faculty Member; Department of Mathematics; College of Sciences; 178822An optimal reduced space method for capturing the low-frequency motion in classical molecular dynamics calculations is presented. This technique provides a systematic means for carrying out reduced-dimensional calculations in an effective set of reduced coordinates. The method prescribes an optimal reduced subspace linear transformation for the low frequency motion. The method is illustrated with a dynamics calculation for a model potential, where the original six-dimensional space is reduced to two (three) dimensions, depending on the desired frequency cutoff value.Publication Open Access Meso-2,3-dimercaptosuccinic acid: from heavy metal chelation to CdS quantum dots(Royal Society of Chemistry (RSC), 2012) Özen, Can; N/A; Department of Chemistry; Sevinç, Esra; Ertan, Fatoş Sibel; Ulusoy, Gülen; Acar, Havva Funda Yağcı; Faculty Member; Department of Chemistry; Koç University Surface Science and Technology Center (KUYTAM) / Koç Üniversitesi Yüzey Teknolojileri Araştırmaları Merkezi (KUYTAM); Graduate School of Sciences and Engineering; College of Sciences; N/A; N/A; N/A; 178902DMSA (meso-2,3-dimercaptosuccinic acid) a prescription drug and a heavy-metal chelating agent, is shown to act both as a sulfur source and a capping agent in the aqueous synthesis of CdS quantum dots under mild conditions. Release of sulfur from DMSA depends on the solution pH and the reaction temperature. Combination of 70 C and pH 7.5 was determined as the best reaction conditions for a well-controlled reaction. Changing the SH/Cd ratio from 2.5 to 7 provides QDs emitting from blue to orange with 6–9% quantum yield with respect to Rhodamine 2B. Viability tests performed with HeLa and MCF-7 cell lines indicate a very low cytotoxicity. Mild reaction conditions and biocompatibility makes these particles valuable candidates for bio applications.Publication Open Access 3D printing of elastomeric bioinspired complex adhesive microstructures(Wiley, 2021) Dayan, Cem Balda; Chun, Sungwoo; Krishna Subbaiah, Nagaraj; Drotlef, Dirk Michael; Akolpoğlu, Mükrime Birgül; Department of Mechanical Engineering; Sitti, Metin; Faculty Member; Department of Mechanical Engineering; College of Engineering; School of Medicine; 297104Bioinspired elastomeric structural adhesives can provide reversible and controllable adhesion on dry/wet and synthetic/biological surfaces for a broad range of commercial applications. Shape complexity and performance of the existing structural adhesives are limited by the used specific fabrication technique, such as molding. To overcome these limitations by proposing complex 3D microstructured adhesive designs, a 3D elastomeric microstructure fabrication approach is implemented using two-photon-polymerization-based 3D printing. A custom aliphatic urethane-acrylate-based elastomer is used as the 3D printing material. Two designs are demonstrated with two combined biological inspirations to show the advanced capabilities enabled by the proposed fabrication approach and custom elastomer. The first design focuses on springtail- and gecko-inspired hybrid microfiber adhesive, which has the multifunctionalities of side-surface liquid super-repellency, top-surface liquid super-repellency, and strong reversible adhesion features in a single fiber array. The second design primarily centers on octopus- and gecko-inspired hybrid adhesive, which exhibits the benefits of both octopus- and gecko-inspired microstructured adhesives for strong reversible adhesion on both wet and dry surfaces, such as skin. This fabrication approach could be used to produce many other 3D complex elastomeric structural adhesives for future real-world applications.Publication Open Access Determination of the surface electronic structure of Fe3O4(111) by soft X-ray spectroscopy(Elsevier, 2015) Ogasawara, Hirohito; Nilsson, Anders; Department of Chemistry; Kaya, Sarp; Faculty Member; Department of Chemistry; College of Sciences; 116541The determination of surface terminations in transition metal oxides is not trivial because many structural configurations could be possible. They exhibit various terminations depending on the oxidation states of metal cations exposed to the surface. Fe3O4 is one example in which octahedrally and tetrahedrally coordinated Fe2+ and Fe3+ cations coexists with oxygen anions. For the identification of the surface termination of Fe3O4(1 1 1) grown on Pt(1 1 1) we have employed surface sensitive synchrotron based X-ray photoelectron and absorption spectroscopy. It has been shown that the topmost surface is octahedrally coordinated Fe3+ rich. (C) 2014 Elsevier B.V. All rights reserved.Publication Open Access Bosonic helium droplets with cationic impurities: onset of electrostriction and snowball effects from quantum calculations(American Institute of Physics (AIP) Publishing, 2007) Coccia, E.; Bodo, E.; Marinetti, F.; Gianturco, F. A.; Yıldırım, E.; Yurtsever, M.; Department of Chemistry; Yurtsever, İsmail Ersin; Faculty Member; Department of Chemistry; College of Sciences; 7129Variational Monte Carlo and diffusion Monte Carlo calculations have been carried out for cations such as Li(+), Na(+), and K(+) as dopants of small helium clusters over a range of cluster sizes up to about 12 solvent atoms. The interaction has been modeled through a sum-of-potential picture that disregards higher order effects beyond atom-atom and atom-ion contributions. The latter were obtained from highly correlated ab initio calculations over a broad range of interatomic distances. This study focuses on two of the most striking features of the microsolvation in a quantum solvent of a cationic dopant: electrostriction and snowball effects. They are discussed here in detail and in relation with the nanoscopic properties of the interaction forces at play within a fully quantum picture of the cluster features.Publication Open Access Solvation of carbonaceous molecules by para-H2 and ortho-D2clusters. II. Fullerenes(American Institute of Physics (AIP) Publishing, 2016) Calvo, F.; Department of Chemistry; Yurtsever, İsmail Ersin; Doctor; Department of Chemistry; College of Sciences; 7129The coating of various fullerenes by para-hydrogen and ortho-deuterium molecules has been computationally studied as a function of the solvent amount. Rotationally averaged interaction potentials for structureless hydrogen molecules are employed to model their interaction with neutral or charged carbonaceous dopants containing between 20 and 240 atoms, occasionally comparing different fullerenes having the same size but different shapes. The solvation energy and the size of the first solvation shell obtained from path-integral molecular dynamics simulations at 2 K show only minor influence on the dopant charge and on the possible deuteration of the solvent, although the shell size is largest for ortho-D-2 coating cationic fullerenes. Nontrivial finite size effects have been found with the shell size varying non-monotonically close to its completion limit. For fullerenes embedded in large hydrogen clusters, the shell size and solvation energy both follow linear scaling with the fullerene size. The shell sizes obtained for C-60(+) and C-70(+) are close to 49 and 51, respectively, and agree with mass spectrometry experiments.