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Study of the Interaction Between Reduced Graphene Oxide and NO<sub>2</sub>Gas Molecules via Density Functional Theory (DFT)
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Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.

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Publication Date
Tue Jan 01 2019
Journal Name
Advances In Materials Physics And Chemistry
The Role of Cooling Condition on the Superconducting Properties of Tl&amp;lt;sub&amp;gt;2-x&amp;lt;/sub&amp;gt;Hg&amp;lt;sub&amp;gt;x&amp;lt;/sub&amp;gt;Sr&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;Ca&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;Cu&amp;lt;sub&amp;gt;3&amp;lt;/sub&amp;gt;O&amp;lt;sub&amp;gt;10+δ&amp;lt;/sub&amp;gt; System
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Publication Date
Thu Jan 01 2026
Journal Name
Chalcogenide Letters
Structural and Optical Properties of Cu&lt;sub&gt;2&lt;/sub&gt;ZnSn(S&lt;sub&gt;1−x&lt;/sub&gt;Se&lt;sub&gt;x&lt;/sub&gt;)&lt;sub&gt;4&lt;/sub&gt; Nanostructures Thin Film for Photovoltaic Applications
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Copper zinc tin sulfide selenide, Cu2 ZnSn(S1−x Se x)4 , absorbers are promising earth-abundant and environmentally benign materials for low-cost photovoltaic applications. This study investigates the structural and optical properties of Cu 2 ZnSn(S1−x Se x)4 nanostructured thin films prepared by pulsed laser deposition using melt-quenched targets with selenium compositions x = 0.0–1.0. X-ray diffraction revealed that films with low selenium content remained amorphous, whereas higher selenium incorporation promoted the formation of polycrystalline kesterite–stannite phases with preferred orientations along (112), (200), (220), and (312). The crystallite size increased from 12.3 to 17.9 nm as selenium reached x = 1.0, indicating enha

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Publication Date
Tue May 12 2026
Journal Name
Canadian Metallurgical Quarterly
Investigation of Te <sub>50</sub> Se <sub>50-x</sub> Sn <sub>x</sub> alloys’ structural and electrical characteristics
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Publication Date
Mon Jan 01 2024
Journal Name
Open Engineering
Effect of nano-TiO<sub>2</sub> on physical and rheological properties of asphalt cement
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Abstract<p>In recent years, nano-modified asphalt has gained significant attraction from researchers in the design of asphalt pavement fields. The recently discovered Titanium dioxide nanoparticles (TiO<sub>2</sub>) are among the most exciting and promising nanomaterials. This study examines the effect of 1, 3, 5, and 7% of nano-TiO<sub>2</sub> by weight of asphalt on some of its rheological and hardened properties. The experimental study included physical and rheological properties. The asphalt penetration, softening point, ductility, and rotational viscometer tests indicate that 5% nano-TiO<sub>2</sub> is the ideal amount to be added to bitumen as a modifier. The </p> ... Show More
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Publication Date
Fri Oct 01 2021
Journal Name
Journal Of Physics: Conference Series
Photodetector based on Rutile and Anatase TiO<sub>2</sub> nanostructures/n-Si Heterojunction
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Photodetector based on Rutile and Anatase TiO2 nanostructures/n-Si Heterojunction

Publication Date
Mon Jul 01 2019
Journal Name
Journal Of Physics: Conference Series
Enhanced sensing properties of WO<sub>3</sub> and its binary systems for thin films gas sensors
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Abstract<p>Thin films of pure WO<sub>3</sub> and the binary systems of TiO<sub>2</sub>:WO<sub>3</sub>,MoO<sub>3</sub>:WO<sub>3</sub>,Cr<sub>2</sub>O<sub>3</sub>:WO<sub>3</sub>, and SnO<sub>2</sub>:WO<sub>3</sub> were prepared by pulsed laser deposition method. The single and binary compounds were sintered at 1273K for five hours. The deposition were done under vacuum of 2x10<sup>-2</sup> Torr at various substrates like glass and single crystal silicon wafer with negative conductance at ambient temperature thickness of ≍150 nm. The structures and morphology of pure WO<sub>3</sub></p> ... Show More
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Publication Date
Wed May 01 2024
Journal Name
Journal Of Physics: Conference Series
Effect of Sulfur on Characterization of AgInSe<sub>1.8</sub>S<sub>0.2</sub> Thin Film and n-AgInSe<sub>1.8</sub>S<sub>0.2</sub> / p-Si Solar Cell
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Abstract Ternary Silver Indium selenide Sulfur AgInSe1.8S0.2 in pure form and with a 0.2 ratio of Sulfur were fabricated via thermal evaporation under vacuum 3*10-6 torr on glasses substrates with a thickness of (550) nm. These films were investigated to understand their structural, optical, and Hall Characteristics. X-ray diffraction analysis was employed to examine the impact of varying Sulfur ratios on the structural properties. The results revealed that the AgInSe1.8S0.2 thin films in their pure form and with a 0.2 Sulfur ratio, both at room temperature and after annealing at 500 K, exhibited a polycrystalline nature with a tetragonal structure and a predominant orientation along the (112) plane, indicating an enhanced de

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Publication Date
Tue Jul 17 2018
Journal Name
Materials Research Express
Structural, electronic and thermodynamic properties of bulk and surfaces of terbium dioxide (TbO<sub>2</sub>)
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This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cle

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Publication Date
Thu Nov 19 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Structural, morphological and optical properties of spray pyrolysis TiO<sub>2</sub>:GO nano films
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Thin films of pure and doped nano titanium dioxide (TiO2) were prepared using a chemical pyrolysis technique (CPS), with different nanosize graphene oxide (GO) concentrations in the range (3-9)wt%. The structural, morphological andoptical characteristics of these films were investigated. X-ray diffraction (XRD) technique measurements revealed that the structure properties of TiO2have polycrystalline structure with anatase phase. AFM analysis showed the grain size of TiO2 films with different concentrations was decreased after doping with high concentration of GO ratio. Roughness of these films decreased too after adding of GO impurity for all films from (7.65-5.6)nm except 5wt% percentage where increased to 13.7nm. Optical

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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Study of some electronic and spectroscopic properties of ZnO nanostructers by density functional theory
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