Safaa AbdelaalBenha University · Department of Chemistry
Safaa Abdelaal
Bachelor of Science
About
50
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Introduction
Safaa Abdelaal currently works at the Department of Chemistry , Benha University. Safaa does research in Physical Chemistry, Solid State Physics and Condensed Matter Physics. Their current project is 'sensitized solar cells'.
Publications
Publications (50)
Based on the density functional theory (DFT) computations, we investigated the hydrogen storage performances of alkali metal (Li) and transition metal (Co) decorated the defective GaN nanosheets. Fundamental aspects including the interaction properties, bonding characteristics, adsorption ability, frontier orbital, HOMO-LUMO energy gaps, natural bo...
Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) approaches were applied to explore the effect of central transition metals and the dye/TiO2 interface on dye-sensitized solar cell (DSSC) performance and supply a promising way to estimate and screen possible candidates for DSSC applications. The interaction prope...
The interaction of phosgene molecule on pristine borospherene (B40) and decorated B40 with Ti, Ni, and Cu atoms was studied using density functional theory (DFT). In this study, the adsorption energy, dipole moment, charges from natural bond orbitals (NBO), frontier molecular orbitals (FMOs), electron localization function (ELF), density of states...
The effects of an anchoring group, such as 2,5 dimethyl thiophenoxy benzoic acid in the peripheral position and central metal nanoparticles (Ti) on the interaction properties of phthalocyanine derivatives before and after adsorption on TiO2 nanostructure were examined in the gas phase and polar (acetonitrile) solvent. Bonding characteristics, adsor...
Based on extensive first-principles calculations, the potential of borospherene (B40) and its exohedral metalloborospherene ([email protected]40 and Au4@B40) for delivery of 5-fluorouracil (5-FU) is examined using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). To investigate the maximum capacity for deliverin...
The sensitivity of pristine silicon carbide nanocage Si 12 C 12 and their doping with n-type (Si P –Si 11 C 12 ) and p-type (C B –Si 12 C 11 ) were investigated for NO 2 , SO 2 , and NH 3 gases using density functional theory (DFT). The reactivity of nanocages was examined through adsorption energy, charge transfer, the density of states (DOS), the...
Smart implementation of novel advanced nanocarriers such as functionalized C24 and B12N12 nanocages is used supplement for antiviral activity 5-Fluoro-2-hydroxypyrazine-3-carboxamide (Favipiravir; Avigan; T-705), as treatment of COVID-19. The interaction energies of Favipiravir with perfect (B12N12 and C24) and doped (BC23 and CB11N12) nanocages we...
Schiff base of dehydroacetic acid ligand (HL) and its transition metal complexes were prepared. The complexes were described by elemental analyses, molar conductivities, magnetic moments and spectral analyses. From the IR spectra, the ligand (HL) behaves as monobasic di- or tridentate ligand coordinated to the metal ions via azomethine N and O. UV...
Density functional theory calculations were performed to examine the geometries, electronic structures and thermodynamic properties of high hydrogen storage performances media of Co and Pt functionalized two different sites of carbon doped h-BN nanosheets named CB-doped and CN-doped h-BN. Fundamental aspects such as interaction energy, frontier orb...
The geometries, electronic structures, thermochemical properties, polarizabilities, and hyperpolarizabilities of high capacity hydrogen storage media consisting of alkali metal such as Li or transition metal as Ti, that is, functionalized at the end of C and BN chains have been investigated theoretically using density functional theory (DFT). Funda...
An attempt has been made to analyze the effect of surface site on the spin state for the interaction of NO with Pd2, Rh2 and PdRh nanoparticles that supported at regular and defective MgO(001) surfaces. The adsorption properties of NO on homonuclear, Pd2, Rh2, and heteronuclear transition metal dimers, PdRh, that deposited on MgO(001) surface have...
The adsorption behavior and electronic properties of CO and O2 molecules at the supported Pt and Eu atoms on (5,5) armchair SWCNT have been systematically investigated within density functional theory (DFT). Fundamental aspects such as adsorption energy, natural bond orbital (NBO), charge transfer, frontier orbitals and the projected density of sta...
The effects of mechanical bending on tuning the hydrogen storage of titanium functionalised (4,0) carbon nanotube have been assessed using density functional theory calculations with reference to the ultimate targets of the US Department of Energy (DOE). The assessment has been carried out in terms of physisorption, gravimetric capacity, projected...
The catalytic oxidation of CO at Pt-doped BNNT (5,5) has been investigated theoretically using density functional theory. The electronic structures and thermochemical properties of CO and O2 that adsorbed on Pt embedded at the B- and N-vacancy sites of BNNTs are analyzed. It is demonstrated that the different BNNT substrates can modify the electron...
Density functional theory and time-dependent density functional theory methodologies have been applied to design porphyrazine (tetraazaporphyrin) sensitizers. This was done by replacing the porphyrin macrocycle cavity with a porphyrazine macrocycle cavity and increasing the number of p-carboxyphenyl moieties at the macrocycle periphery so that the...
Ab initio molecular electronic structure computations have been performed employing DFT and TD-DFT methodologies to optimize the performance of two types of DSSCs. This was done by tuning the frontier orbital energy gaps, adding low cost transition metal atoms (Zn, Ni, Fe, Ti)
to the porphyrin donor, and strongly activating electron donating groups...
The adsorption of O-2 and N-2 on gold atoms deposited at regular O2- site and neutral oxygen vacancy (Fs site) that is the most reactive sites of the CaO (001) surface, has been studied by means of the density functional theory calculations and embedded cluster model. Two different orientations, perpendicular and parallel, for the O-2 and N-2 molec...
The effect of ruthenium on the performance of porphyrin dye and porphyrin–fullerene (PF) dyad solar cells is investigated by using density functional theory and time-dependant density functional theory calculations. The results reveal that ruthenium facilitates rapid electron injection from porphyrin to fullerene, narrows the band gaps of porphyrin...
Characterization has been performed on basis of several physicochemical parameters. The results indicate that the preferential adsorption is on Ti atom deposited on the top site of the (5,5) armchair SWCNT with energies (−0.44 and −0.71) eV for H2 oriented parallel to the (x) and (y) axes respectively. The binding of H2 is mostly dominated by the s...
The adsorption of NO on Pd atoms and homonuclear transition metal dimers, Pd2, that deposited on O2− and Fs sites of the CdO(001) surface have been studied by means of density functional calculations and embedded cluster model. Geometrical optimizations of the admolecule NO on Pd/CdO and Pd2/CdO with different spin states at the particular sites ha...
The geometries, electronic structures, polarizabilities and hyperpolarizabilities, and UV–vis spectra of metallophthalocyanine dyes and metallophthalocyanine–fullerene supramolecules are investigated by using density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations. The results reveal that the metal and the...
An attempt has been made to analyze the spin quenching properties of Mn, as a representative of transition metals, in Mn·MgO, Mn·CaO, OC·Mn·MgO, and OC·Mn·CaO complexes formed at the regular (001) surfaces of MgO and CaO, as well as the adsorption of CO on Mn deposited on MgO and CaO by means of hybrid density functional theory calculations and emb...
An attempt has been made to analyze the spin transition energies of Cr, a representative example of transition metals, in a variety of complexes formed at regular (001) surfaces of MgO, as well as the adsorption of CO by means of hybrid density functional theory calculations and embedded cluster models. Clusters of moderate sizes are embedded in th...
The band gaps, geometries, electronic structures, polarizabilities, hyperpolarizabilities, dipole moments, UV–visible, IR, 1H and 13C NMR of poly (3,4-ethylenedioxythiophene) (PEDOT) and its fluorine derivatives—Cn and 6 and 6 phenyl Cn butyric acid methyl esters (PCnBMs) bulk heterojunction (BHJ) solar cells are investigated by using density funct...
An attempt has been made to analyze the magnetic-spin quenching property of Co, as a representative of transition metals, in Co-doped single-walled carbon nanotubes (SWCNTs) as well as the binding property of CO with the side walls of the Co-doped SWCNTs by means of hybrid density functional theory (DFT) calculations. Four different types of SWCNTs...
The size of the cations (either Ca(2+), Sr(2+), Ga(+), or Au(+)) at the F(A1)-type color centers on the (100) surface of LiCl crystal plays an important role in the optical properties of this surface. In this work, double-well potentials at this surface were investigated using ab initio quantum mechanical methods. Quantum clusters were embedded in...
We have analyzed spin quenching of first row transition metals deposited on (001) defect-free and defect-containing surfaces of MgO insulator and CdO semiconductor by means of density functional calculations and embedded cluster model. Clusters of moderate sizes were embedded in the simulated Coulomb fields that closely approximate the Madelung fie...
The adsorption properties Of Cl(2) molecules adsorbed on Li and Na atoms supported on various sites of MgO and CaO (100) surfaces have been examined at the DFT/B3LYP level of theory using the embedded cluster model. By comparison, the adsorption on the clean surfaces of the support has been investigated. Our calculations predict weakening of the Cl...
The adsorption properties of CO molecules adsorbed on Pd atoms supported on various sites of MgO, CaO, SrO and BaO surfaces have been studied by means of a density functional cluster model approach. Clusters were embedded in the simulated Coulomb fields that closely approximate the Madelung fields of the host surface, and ions that were the nearest...
Artificial polarization effects on two practically important applications of the title color center, namely laser light generation and adsorbate–substrate interactions are investigated by using quantum mechanical CIS and DFT ab initio methods. Clusters of variable sizes were embedded in the simulated Coulomb fields that closely approximate the Made...
Artificial polarization effects on two practically important applications of the title color center, namely laser light generation and adsorbate–substrate interactions were investigated by using quantum mechanical CIS and DFT ab initio methods. Clusters of variable sizes were embedded in the simulated Coulomb fields that closely approximate the Mad...
The optical properties of the FA1:Ag+ color centers and CN interactions at the flat, edge and corner surfaces of LiI (001) were investigated by using quantum mechanical configuration interaction singles (CIS) and density functional theory (DFT) ab initio methods. Clusters of variable sizes were embedded in the simulated Coulomb fields that closely...
The role of artificial polarization in two different applications of the title color center, namely laser light generation and adsorbate–substrate interactions, are investigated by using quantum mechanical CI-singles and DFT ab initio methods. Clusters of variable sizes were embedded in the simulated Coulomb fields that closely approximate the Made...
The oxidation states of thallium in FA and FB color centers at the low coordination (1 0 0) and (1 1 0) surfaces of AgBr play important roles in laser light generation, color image formation, and adsorbate–substrate interactions. The color center potentials at these surfaces are investigated by using quantum mechanical ab initio methods. Quantum cl...
The oxidation states of Thallium in F-A1 Tl+n (n = 1, 3) color centers at the (100) surface of NaCl play important role in laser light generation and adsorbate-substrate interactions. Double-well potentials at these surfaces are investigated by using quantum mechanical ab initio methods. Quantum clusters of variable sizes were embedded in the simul...
The FA1:Cs+ and FA2:Li+ color centers at the flat, edge and corner surfaces of AgBr play important roles in laser light generation and color image formation. These two applications are investigated simultaneously by using quantum mechanical ab initio methods. As far as laser light generation is concerned, the calculated Stokes shifts suggest that l...
Type I FA (Rb+, Cs+) and II FA (Li+, Na+) tunable laser activities, adsorptivity and donor-acceptor properties of O and O− adsorbates at the flat surface of KCl crystal were investigated using an embedded cluster model and ab initio methods of molecular electronic structure calculations. Ion clusters were embedded in a simulated Coulomb field that...
An attempt has been made to examine FA(Ga+,In+,Tl+) tunable laser activity and adsorptivity of halogen atoms (F,Cl,Br,I,At) at the (001) surface of KCl crystal using an embedded cluster model, CIS and density functional theory calculations with effective core potentials. The ion clusters were embedded in a simulated Coulomb field that closely appro...
The two-fold potential of F2+ center at the low coordinated surfaces of AgBr thin films in providing tunable laser activity and photographic sensitization is investigated using ab initio methods of molecular electronic structure calculations. The explicitly considered clusters were embedded in simulated Coulomb fields that closely approximate the M...
An attempt has been made to simulate LiH crystal surface and to examine the binding energies and configurations of He and Ne on regular (flat), irregular (kinks and steps) and defected (cation vacancies, F+, F and F−) surfaces using the Hartree–Fock SCF and second order Møller–Plesset perturbation methods of ab initio theory. The adatom–surface int...
