Assessments of carbon and boron nitride graphdiyne nanosheets for exploring the amphetamine drug adsorbents/sensors along with density functional theory

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dc.authoridMaaliw III, Renato Racelis/0000-0002-7310-2708
dc.authoridMohammad, Sura/0009-0002-4964-8126
dc.authoridHsu, Chou-Yi/0000-0001-7105-1161
dc.contributor.authorSaadh, M. J.
dc.contributor.authorMohealdeen, S. M.
dc.contributor.authorHsu, C. Y.
dc.contributor.authorJumanazarov, U. A.
dc.contributor.authorMaaliw III, R. R.
dc.contributor.authorMirzaei, M.
dc.contributor.authorDa'i, M.
dc.date.accessioned2025-03-17T12:27:24Z
dc.date.available2025-03-17T12:27:24Z
dc.date.issued2023
dc.departmentTarsus Üniversitesi
dc.description.abstractBy 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.
dc.identifier.doi10.1016/j.chphi.2023.100373
dc.identifier.issn2667-0224
dc.identifier.scopus2-s2.0-85176938759
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.chphi.2023.100373
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2228
dc.identifier.volume7
dc.identifier.wosWOS:001113709800001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofChemical Physics Impact
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250316
dc.subjectAdsorbent
dc.subjectEmergency detection
dc.subjectMolecular interaction
dc.subjectQuantum calculations
dc.subjectSensor
dc.titleAssessments of carbon and boron nitride graphdiyne nanosheets for exploring the amphetamine drug adsorbents/sensors along with density functional theory
dc.typeArticle

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