Showing papers by "Hewa Y. Abdullah published in 2023"

Determination of thermodynamic properties of CrH,NiC and CuLi diatomic molecules with the linear combination of Hulthen-type potential plus Yukawa potential

Abstract: In this work, we investigate the thermodynamic properties of CrH,NiC and CuLi diatomic molecules with a linear combination Hulthen and Yukawa potentials in the presence and absence of magnetic and Aharanov-Bohm (AB) fields. The Schrödinger equation in 3D and 2D were solved using the Nikiforov-Uvarov (NU) method and the exact quantization rule (EQR) respectively. To determine the thermodynamic properties for the selected diatomic molecules, we first used the energy spectrum to evaluate the partition function and other thermodynamic functions such as entropy, Helmholtz free energy, internal energy and specific heat capacity. In addition, it is found that in the classical limit, the specific heat capacity saturates for large values of the principal quantum number, nmax for the selected diatomic molecules at a fixed temperature except CrH. Our results can be applied to molecular physics and chemical physics.

Exact solutions of [Formula: see text]-dependent Schrödinger equation with quantum pseudo-harmonic oscillator and its applications for the thermodynamic properties in normal and superstatistics.

Abstract: The effects of the curvature parameters on the energy eigenvalues and thermodynamic properties of quantum pseudoharmonic oscillator are investigated within the framework of nonrelativistic quantum mechanics. By employing Nikiforov-Uvarov method, the energy spectra are obtained and used to study the ordinary statistics and q-deformed superstatistics as a function of temperature in the presence and absence of the curvature parameters. It is shown that the q-deformed supertatistics properties of the quantum pseudoharmonic oscillator reduce to the ordinary statistical properties in the absence of the deformation parameter. Finally, our results are illustrated graphically to show the behaviour of the energy spectra and thermodynamic properties for the three curvature parameters:[Formula: see text].

Exact solutions of \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\kappa$$\end{document}κ-dependent Schrödinger equat

Abstract: The effects of the curvature parameters on the energy eigenvalues and thermodynamic properties of quantum pseudoharmonic oscillator are investigated within the framework of nonrelativistic quantum mechanics. By employing Nikiforov-Uvarov method, the energy spectra are obtained and used to study the ordinary statistics and q-deformed superstatistics as a function of temperature in the presence and absence of the curvature parameters. It is shown that the q-deformed supertatistics properties of the quantum pseudoharmonic oscillator reduce to the ordinary statistical properties in the absence of the deformation parameter. Finally, our results are illustrated graphically to show the behaviour of the energy spectra and thermodynamic properties for the three curvature parameters:[Formula: see text].

Experimental and theoretical analysis for the structural, FT-IR, NLO, NBO and RDG properties of lindane using DFT technique

Abstract: The present study focuses on the characterization and density functional theory (DFT) analysis of Lindane (LIN). The DFT method at B3LYP/6-311++G (d, p) basis set has been used for the computational investigation. Herein, structural properties such as molecular structure, bond lengths, and bond angles of the LIN have been discussed. The FT-IR experimental and theoretical spectroscopic investigation has been revealed in the present study. Mulliken nuclear charges have been explored to study the chemical activity of the LIN. The FT-IR assignments were made by comparing the experimental FT-IR absorption peaks to the scaled frequencies obtained by the DFT process. Geometric parameters, assignments for PED (Potential Energy Distribution) have also been published. Reduced density gradient (RDG), Non-Linear Optics (NLO) for non-linear optical effects, and the Natural Bond Orbital (NBO) for charging relocation were studied. The intercellular electrons carrying functionalized LIN will assist in screening the necessary applications as voltage stabilizers, optoelectronic devices and memory switches proposed for screening.

First-principles calculation of the electronic structure of pure and nitrogen-doped anatase TiO2

Abstract: Ab initio estimations have been utilized to examine the electronic properties of pure and nitrogen-doped anatase TiO2 dependent on the density functional theory with the plane-wave ultrasoft pseudopotential strategy. The Ab initio computations were performed by utilizing the maximum capacity linearized plane wave technique (GGA). By minimizing total energy and atomic forces, the structure was entirely optimized, and relaxation was introduced. The subsequent band structure and the density of states could be enlightening to comprehend remarkable conduct in this framework. For anatase, however, the energy gap around the Fermi level was indirect. Furthermore, the density of state (DOS) profiles showed an excellent level of hybridization in the range of O (2p) and Ti (3d) in conduction and valence band, delineating a solid connection among Ti and O atoms in the TiO2 compound. The energy gaps of N-doped TiO2 are narrowed due to the hybridization of these impurity energy levels by N 2p states with O 2p states and Ti 3d states.

Hexachlorobenzene (HCB) adsorption onto the surfaces of C60, C59Si, and C59Ge: Insight from DFT, QTAIM, and NCI

Abstract: Several reports have shown that nanomaterials have been found to be effective for gas sensing application and the adsorption of hazardous organochloride. Herein, dispersion corrected density functionals; D3-B3LYP-D3, ωB97XD, M06-2X and PBE0 all at the 6-311G (d) basis set was used to study the interactions of metal-doped fullerenes (silicon (C59Si) and germanium (C59Ge)) with Hexachlorobenzene (C6Cl6) gas molecule. The adsorption properties of the adsorbents viz; the pure fullerene nanocage (C60) and the doped system; Silicon (C59Si) and Germanium (C59Ge) were all investigated in terms of reactivity, stability, bond order, intermolecular interaction, van der waals, and weak interaction as well as adsorption energy. The reactivity levels of the examined surfaces were observed within the same range at the B3LYP-D3/6-311G (d) level of theory to be 5.996 eV, 5.309 eV, and 5.188 eV for C60, C59Si and C59Ge adsorbents respectively. From our calculation for adsorption energies; the high negative value -1.010 eV of for the C59Ge nanocage suggests that the doped surface adsorbs hexachlorobenzene better in comparison to the other surfaces and adsorption is thermodynamically favored. The results for natural bond orbitals (NBO), quantum theory of atoms in molecules (QTAIM), and non-covalent interaction (NCI) were consistent across all systems and favored physical adsorption.