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

Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo₂N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (

We report on using a CO₂ (10.6 µm) laser to debond the lithium disilicate veneers. Sixty-four sound human premolar teeth and 64 veneer specimens were used in the study. The zigzag movement via CO₂ laser handpiece along with an air-cooled jet to prevent temperature elevation above the necrosis temperature limit (5.5 C°) was applied. The optimal deboning irradiation time was super-fast, at about 5 seconds at 3 Watt CO₂ laser power. It is 20 times less than any previously published work for veneers debonding. The enamel beneath the debonded veneers has been assessed by atomic force microscopy (AFM) and shear stress technique as criteria for the easiness of debonding. The

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 em

     In this paper, we study a new concept of fuzzy sub-module, called  fuzzy socle semi-prime sub-module that is a generalization the concept of semi-prime fuzzy sub-module and fuzzy of approximately semi-prime sub-module in the ordinary sense.  This leads us to introduce level property which studies the relation between the ordinary and fuzzy sense of approximately semi-prime sub-module. Also, some of its characteristics and notions such as the intersection, image and external direct sum of fuzzy socle semi-prime sub-modules are introduced. Furthermore, the relation between the fuzzy socle semi-prime sub-module and other types of fuzzy sub-module presented.