Yazar "Mohealdeen, S. M." seçeneğine göre listele

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    Assessments of carbon and boron nitride graphdiyne nanosheets for exploring the amphetamine drug adsorbents/sensors along with density functional theory
    (Elsevier, 2023) Saadh, M. J.; Mohealdeen, S. M.; Hsu, C. Y.; Jumanazarov, U. A.; Maaliw III, R. R.; Mirzaei, M.; Da'i, M.
    By the importance of developing detection materials and devices, the current work was done to provide molecular insights into the exploration of amphetamine (AMP) adsorbents/sensors through the density functional theory (DFT) assessments of carbon (g-C) and boron nitride (g-BN) graphdiyne nanosheets. Since AMP could be very harmful in an overdose level, then its careful detection is very important for employing the appropriate emergency cares and activities. The optimization calculations were performed to stabilize the structures of singular models and their corresponding AMP@g-C and AMP@g-BN complex, in which a higher strength was found for the formation AMP@g-C complex. Bothe complexes were stable enough to be recognized based on their formations and also by monitoring the variations of frontier molecular orbital features. The results indicated that the formation of AMP@g-BN complex could be used for an immediately detection whereas the formations of AMP@g-C complex could be used for a timely detection. Both complexes were found reusable based on the formation of non-covalent interactions between the substances, in which the stabilities and molecular orbitals features proposed both of g-C and g-BN nanosheets as suitable adsorbent/sensor materials of AMP substance for developing novel detection materials and devices.
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    Öğe
    Sensing the formaldehyde pollutant by an enhanced BNC18 fullerene: DFT outlook
    (Elsevier, 2023) Da'i, M.; Mirzaei, M.; Toiserkani, F.; Mohealdeen, S. M.; Yasin, Y.; Salem-Bekhit, M. M.; Akhavan-Sigari, R.
    An enhanced boron nitrogen decorated carbon fullerene with the formula BNC18 (BNC) was investigated for sensing the formaldehyde (FMA) pollutant. Density functional theory (DFT) calculations were performed to optimize the pure C fullerene and the BNC one to prepare a comparative study of facile detection of FMA substance through the formation of FMA@C and FMA@BNC complexes. The details of complexes were re recognized by the additional quantum theory of atoms in molecule (QTAIM) analyses, in which the formations of both of FMA@C and FMA@BNC were confirmed. However, the BN-decoration enhancement provided a better interacting surface for the BNC fullerene towards the FMA substance in comparison with the pure C fullerene. Moreover, the electronic molecular orbitals features indicated a significant sensing function for the BNC model by improving the semiconductivity for recognizing the adsorbed substance. In this regard, the BNC fullerene was found suitable for successfully approaching two terms of recovery time and conductance rate for sensing the FMA pollutant.