Abdelati, M. A., and M. M. Fadlallah, "The structural, electronic, and magnetic properties of substitutional transition metal doping in CrSi2N4 monolayer", Scientific Reports Scientific Reports Published by Springer Nature Scientific Reports is an open-access journal from Nature Portfolio that publishes original research across all areas of the natural and clinical sciences. It provides a platform for scien, vol. 15, 12/2025.
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El Malah, T., H. Farag, M. A. Abdelati, and M. I. Hegab, "Click Chemistry-Based Synthesis, Characterization, and DFT Studies of Some Novel 2-Acetylphenoxy-1,2,3-Triazoles", Polycyclic Aromatic CompoundsPolycyclic Aromatic Compounds: Taylor & Francis, pp. 1 - 18, 2023. AbstractWebsite

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Abdelati, M. A., A. A. Maarouf, and M. M. Fadlallah, "Substitutional transition metal doping in MoSi2N4 monolayer: structural, electronic and magnetic properties", Physical Chemistry Chemical Physics, vol. 24, issue 5: The Royal Society of Chemistry, pp. 3035 - 3042, 2022. AbstractWebsite

Monolayer MoSi2N4 (MoSiN) was successfully synthesized last year [Hong et al., Science369, 670 (2020)]. The MoSiN monolayer exhibited semiconducting characteristics and exceptional ambient stability, calling for more studies of its properties. Here, we conduct first-principle calculations to examine the structural, magnetic, and electronic properties of substitutional doping of MoSiN monolayers with transition metals (TM) at the Mo site (TM–MoSiN). We find that the Sc-, Y-, Ti-, and Zr–MoSiN are metallic systems, while Mn-, Tc-, and Ru–MoSiN are n-type conducting. The Fe–MoSiN is a dilute magnetic semiconductor, and the Ni–MoSiN is a metal (or half-metal). The inclusion of spin–orbit coupling turns them into a half-metal and a semimetal, respectively. We also find that the work function of TM–MoSiN and the bond lengths between the TM and neighbor atoms increase as the atomic radius and electronegativity of the TM atom increase, respectively. The Fe-, Co-, and Ni–MoSiN may be used in spintronic devices, while Mn-, Rh- and Pd–MoSiN could be utilized for spin filter applications.

Abdelati, M. A., M. M. Fadlallah, Y. E. E. - D. Gamal, and A. A. Maarouf, "Pristine and Holey Graphene Quantum Dots: Optical properties Using Time Independent and Dependent Density Functional Theory", Physica E: Low-dimensional Systems and Nanostructures, pp. 114602, 2020. AbstractWebsite

The zero bandgap of graphene limits its utilization in optoelectronics. Quantum confinement in finite-size graphene structures, such as graphene quantum dots (GQDs) and holey GQDs, may offer a path for generating a wide range of HOMO-LUMO gaps. Edge terminations and pore passivations in these structures provide further means to alter their optical properties. In this work, we study the structural stabilities and optical properties of GQDs and holey GQDs with different sizes, edge terminations, and pore passivations, using density functional theory (DFT) as well as time dependent DFT. We find that the optical spectra of GQDs depend primarily on their size. Edge termination has a small influence on the spectra; shifting the absorption peaks by ∼ 0.2 eV, which gets smaller for larger GQDs. Creation of pores in GQDs lead to the emergence of new peaks in their absorption spectra. Pore passivation seems to have the biggest effect on the absorption spectra of holey GQDs, while their termination leads to slight shifts in their peaks. Our results can be used to develop promising materials for many applications, such as biological sensors, and optoelectronic devices.

M. A. Mahmoud, and Y.E.E.Gamal, "Numerical investigation of the tri-atomic ions formation during laser ionization based on resonance saturation", 2014 Laser and Optoelectronics Conference (LOC 2014) , ( Beijing, China , 28-30/11/2014. abstract_1.pdf
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