Browsing by Author "Ahmadi, S."

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A Novel Biosensor for Gabapentin Drug Detection Based on the Pd-Decorated Aluminum Nitride Nanotube
(Springer, 2021) Yaşar, S.; Hosseinian, A.; Ebadi, A.; Ahmadi, S.; Ebrahimiasl, S.; Kumar, A.
Density functional theory calculations were performed to inspect the potential application of pristine AlN nanotube (AlNNT) as well as Pd-decorated AlNNT (Pd@AlNNT) in recognition of gabapentin (GB) drug. The sensing response of AlNNT to the GB drug is very small (~ 5.2 at 298 K) attributed to the small adsorption energy (AE) of −0.16 eV. Molecular orbital energy decomposition method (EDA) showed that the contributions of electrostatic attraction, Pauli repulsion, orbital relations, and dispersion forces in the AE are about −0.21, 0.19, −0.11, and −0.09 eV, respectively. A Pd atom preferentially adsorbed over an Al–N bond of the AlNNT, releasing the energy of 2.93 eV. We found that the GB strongly adsorbed on the Pd@AlNNT with AE of −1.29 eV and the sensing response increased to 524.6 by the Pd decoration. Based on the results, the main stabilization contribution to the AE of GB on the Pd@AlNNT comes from the electrostatic attraction based on the EDA analysis. The recovery time was achieved to be 1.8 s for the GB desorption from the Pd@AlNNT surface. Finally, we concluded that the Pd@AlNNT can transform the presence of GB molecules into electrical signal, and it may potentially be applied as an electronic sensor for GB drug detection. © 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.
Retraction Note: a Novel Biosensor for Gabapentin Drug Detection Based on the Pd-Decorated Aluminum Nitride Nanotube (Structural Chemistry, (2021), 32, 5, (1961-1971), 10.1007/S11224-021-01771-5)
(Springer, 2023) Yaşar, S.; Hosseinian, A.; Ebadi, A.; Ahmadi, S.; Ebrahimiasl, S.; Kumar, A.
The Editor-in-Chief and Publisher have retracted this article because they have been unable to validate the content of this article. An investigation by the Publisher found evidence suggestive of attempts to inappropriately obtain or allocate authorship. The article also appears to contain inappropriate or irrelevant references. Akram Hosseinian does not agree to this retraction. Semih Yaşar, Abdolghaffar Ebadi, Sheida Ahmadi and Saeideh Ebrahimiasl have not responded to any correspondence from the editor or publisher about this retraction. Ajit Kumar has not explicitly stated whether they agree to this retraction notice. © 2022, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.
Thermodynamic Stability, Structural and Electronic Properties for the C20-Naln Heterofullerenes (N = 1–5): a Dft Study
(Springer Science and Business Media Deutschland GmbH, 2021) Hassanpour, A.; Yasar, S.; Ebadi, A.; Ebrahimiasl, S.; Ahmadi, S.
DFT calculations are utilized to compare and contrast the substituted aluminum—heterofullerenes, C20-nAln (with n = 1–5) from thermodynamically view point, at density functional theory (DFT). Vibrational frequency analysis confirms that apart from C15Al5, all studied species are true minima. Considering the optimized geometries shows that all heterofullerenes are isolated-pentagon cage and none collapse to open deformed as segregated structure. The highest binding energy (5.56 eV/atom) and absolute heat of atomization (3323.68 kcal mol−1) reveals open-shell C19Al1 as the most stable thermodynamic heterofullerene. The most NICS (0) (isotropic and anisotropic parameters, −49.58 and − 46.47 ppm, respectively) introduces closed-shell C18Al2-2 as the most aromatic structure. Also, closed-shell C16Al4-1 heterofullerene emerges with the most polarizability (307.71 a.u.) and hence activity to interact with the surrounding polar species. The lowest and the highest charge transfer on the surfaces of C20 and C16Al4-2 without weak Al—Al bond, as the worst and the best candidate, respectively, provokes further investigation on impossible and possible application for hydrogen storage, respectively. We wish that the present survey will stimulate new experiments. Graphical abstract: [Figure not available: see fulltext.] © 2021, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.