A facile detection of ethanol by the Be/Mg/Ca-enhanced fullerenes: Insights from density functional theory

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dc.authoridMirzaei, M/0009-0004-4915-9482
dc.authoridAlcan, Veysel/0000-0002-7786-8591
dc.authoridToiserkani, Farzad/0009-0006-5752-8510
dc.contributor.authorToiserkani, F.
dc.contributor.authorMirzaei, M.
dc.contributor.authorAlcan, V.
dc.contributor.authorHarismah, K.
dc.contributor.authorSalem-Bekhit, M. M.
dc.date.accessioned2025-03-17T12:27:25Z
dc.date.available2025-03-17T12:27:25Z
dc.date.issued2023
dc.departmentTarsus Üniversitesi
dc.description.abstractThis work was done due to a need of developing a facile detection platform of ethanol (EtOH) type of alcohol for various reasons from the police uses up to the medical and industrial uses. To this aim, a representative model of fullerene (FULL) was doped by each of the beryllium (Be), magnesium (Mg), and calcium (Ca) alkali-earth atoms to produce MFULL counterparts including BeFULL, MgFULL, and CaFULL to be examined towards the adsorption of EtOH substance. Accordingly, the models were stabilized and their structural features were evaluated in addition to the evaluation of electronic based frontier molecular orbital features. The results showed possibility of formation of EtOH@FULL and EtOH@MFULL complexes by a priority of formation of the doped models, in which the formation of EtOH@BeFULL complex was found at the highest level of suitability regarding the energy terms and integration details. Subsequently, the electronic features indicated measurable variation of molecular orbital levels to approach a point of detection of adsorbed EtOH by the assistance of fullerenes. Meaningful results were found by performing density functional theory (DFT) calculations for showing the stability of EtOH@MFULL complexes besides evaluating measurable electronic features. Accordingly, the idea of developing a facile detection of EtOH by the Be/Mg/Ca-enhanced fullerenes was affirmed.
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSPD2023R986]
dc.description.sponsorshipThe authors would like to extend their sincere appreciation to the Researchers Supporting Project Number (RSPD2023R986) , King Saud University, Riyadh, Saudi Arabia.
dc.identifier.doi10.1016/j.chphi.2023.100318
dc.identifier.issn2667-0224
dc.identifier.scopus2-s2.0-85172141506
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.chphi.2023.100318
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2232
dc.identifier.volume7
dc.identifier.wosWOS:001088535800001
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.subjectAdsorption
dc.subjectAlcohol
dc.subjectDopant
dc.subjectFullerene
dc.subjectInteraction
dc.subjectSensor
dc.titleA facile detection of ethanol by the Be/Mg/Ca-enhanced fullerenes: Insights from density functional theory
dc.typeArticle

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