Sharif Digital Repository

Titanium trisulfide (TiS3), a transition metal chalcogenide, bears the potential to replace silicon, when taking the form of nanoflakes, due to its favorable band gap and optical response. In this paper, we investigate the response of TiS3 nanoflakes to gas detection through a careful quantum computational approach and a few succinct measurements. The computations are benchmarked and compared with a relevant experiment at each step, where their results/conclusions are discussed. The most stable surface of TiS3 particles is determined as (001), in agreement with the literature. The adsorption of 5 gas molecules is characterized through formulating and estimating their adsorption intensity... 

Indole-2(3H)thiones were cyclized under the action of 2-fluorobenzoyl chlorides to give thiochromeno[2,3-b]indol-11(6H)-ones or under the action of 2-chloronicotinoyl chlorides to give pyrido[3′,2′:5,6]thiopyrano[2, 3-b]indol-5(10H)-ones. The reaction of cyclization proceeds regioselectively in DMF and does not require transition metals for completion. Obtained heterocycles are isosteric analogues of various tetracyclic indole derived alkaloids  

In the present work, characterization of the surface trenches and vacancies with Amplitude Modulation AFM (AM-AFM) using Molecular Dynamics (MD) is simulated and the effects of the tip shape on the resulting images are investigated. The simulated system includes a recently developed gold coated AFM probe which interacts with a sample including a surface trench or a single-atom vacancy. In order to examine the behavior of the above system, including different transition metals, a Molecular Dynamics (MD) simulation with Sutton-Chen (SC) interatomic potential is used. Special attention is dedicated to the study of tip geometry effects such as the tip apex radius, the tip cone angle, the probe... 

Precise positioning of nanoclusters through manipulation in the presence of other clusters is one of the main challenging tasks in nanoclusters assembly. Currently, the size of clusters which are used as building blocks is decreasing to a few nanometers. As a result, the particle nature of the matter has a crucial role in manipulator/cluster/substrate interactions. In order to understand and predict the behavior of nanoclusters during the positioning process, it is, therefore, essential to have a deep insight into the aforementioned nanoscale interactions, in this research, 2-D molecular dynamics simulations are used to investigate such behaviors. Performing the planar simulations can... 

TiO2 and transition metal (Cr, Mn, Fe, Co, Ni, Cu, and Zn) doped TiO2 nanoparticles were synthesized by the sol-gel method using 2-hydroxylethylammonium formate as an ionic liquid. All the prepared samples were calcined at 500 °C and characterized by X-ray diffraction (XRD), BET surface area determination, energy dispersive X-ray (EDX) analysis, diffuse reflectance spectroscopy (DRS), and Fourier transformed infrared (FT-IR) techniques. The studies revealed that transition metal (TM) doped nanoparticles have smaller crystalline size and higher surface area than pure TiO2. Dopant ions in the TiO2 structure caused significant absorption shift into the visible region. The results of... 

Titanium(IV) tetraisopropoxide was employed as a metal oxide sol-gel precursor to prepare ceramic composite nanofibers by the electrospinning system. To facilitate this process and obtain the desired nanofibers with higher aspect ratios and surface area, poly(vinylpyrrolidone) was added to the sol of titania. Four ceramic nanofibers sheets based on titania were prepared while each sheet contained different transition metals such as Fe-Mn, Fe-Ni, Fe-Co, and Fe-Mn-Co-Ni. The scanning electron microscope images showed good homogeneity for all the prepared ceramic composites with a diameter range of 100-250 nm. The sorption efficiency was investigated by a micro-solid-phase extraction setup in... 

Interaction of the DNA thymine base with Cu+ and Zn3+ was studied to explore: a) The metal binding energy (MIA) of thymine with Cu+ and Zn2+ and b) The possible correlation between charge transfer and MIAs. The gas-phase Cu+ and Zn2+ affinities of thymine, as well as the Mulliken charges, on the complexed metal cations were both determined at the same computational level, including the density functional level and employing the hybrid B3LYP exchange correlation potential in connection with the 6-311++G (d,p) basis set. All the molecular complexes were obtained by interaction between the most stable tautomer of thymine and two transition mono and divalent (Cu+, Zn2+) metal ions. To probe all... 

Here, the carboxamide ligand N-(thiazole-2-yl) picolinamide (L) was synthesized in an ionic liquid tetrabutylammonium bromide (TBAB) as the benign reaction medium. The sensitivity of L towards different metal-ions was investigated, and a comprehensive, logical optical investigation was conducted for the IIB transition metal ions, Hg2+, Cd2+ and Zn2+, based on off-on switch sensor protocols. In the absence of these metal ions, L showed weak emission only, but fluorescence intensity increased considerably upon their addition to a sensitivity range of 10-6 M. This phenomenon was enhanced significantly in the presence of Zn2+ compared to other metal ions, likely due to the coordination of... 

Background: Evidence is needed regarding the air pollutant components and their sources responsible for associations between particle mass concentrations and human cardiovascular outcomes. We previously found associations between circulating biomarkers of inflammation and mass concentrations of quasi-ultrafine particles ≤ 0.25 μm in aerodynamic diameter (PM0.25) in a panel cohort study of 60 elderly subjects with coronary artery disease living in the Los Angeles Basin.Objectives: We reassessed biomarker associations with PM0.25 using new particle composition data.Methods: Weekly biomarkers of inflammation were plasma interleukin-6 (IL-6) and soluble tumor necrosis factor-α receptor II... 

In this research, the potential of bismuth chromate (BCO), a new bismuth-based semiconductor belongs to the family of Bi2XO6 (X = Mo, W, or Cr), was introduced by a novel 1D/2D structure consist of BCO nanobelts and N2-freezed ultra-wrinkled graphitic carbon nitride (N–CN) nanosheets. To enhance intimate contact between BCO and N–CN (BCO/N–CN composite), surface oxygen vacancy (VO) was created as an efficient electron transfer highway using a simple alkaline-treatment-assisted method. Various characterization techniques, including XRD, FT-IR, EPR, FE-SEM, TEM, BET, DRS, PL, EIS, and photocurrent transient analyses were conducted to elucidate the physicochemical aspects of catalysts. The...