{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T06:55:22Z","timestamp":1790751322763,"version":"4.1.0"},"reference-count":61,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T00:00:00Z","timestamp":1790726400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100008809","name":"University of Hail","doi-asserted-by":"publisher","award":["RG-25080"],"award-info":[{"award-number":["RG-25080"]}],"id":[{"id":"10.13039\/501100008809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Chem."],"abstract":"<jats:p>\n                    Furan is a hazardous environmental and food-processing contaminant for which rapid and accessible detection methods are needed. In this theoretical density functional theory study, pristine C\n                    <jats:sub>60<\/jats:sub>\n                    and its B- and N-substituted derivatives, BC\n                    <jats:sub>59<\/jats:sub>\n                    and NC\n                    <jats:sub>59<\/jats:sub>\n                    , were evaluated as candidate materials for furan adsorption and sensing-related applications using the B97D and \u03c9B97X-D functionals. The two functionals produced consistent qualitative rankings for the calculated properties, with Pearson correlation coefficients greater than 0.97 and Spearman coefficients of 1.00. Among the investigated systems, BC\n                    <jats:sub>59<\/jats:sub>\n                    exhibited the strongest calculated adsorption, with adsorption energies ranging from \u221234.61 to \u221249.44\u00a0kcal.mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    , together with the largest adsorption-induced conductivity change and a pronounced reduction in the HOMO-LUMO energy gap. NBO analysis indicated stronger donor-acceptor stabilization in BC\n                    <jats:sub>59<\/jats:sub>\n                    @Furan, with E\n                    <jats:sup>(2)<\/jats:sup>\n                    values of up to 61.81\u00a0kcal.mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    . QTAIM, NCI, RDG, ELF, and LOL analyses also suggested a stronger and more localized interaction at the BC\n                    <jats:sub>59<\/jats:sub>\n                    @furan interface than in the C\n                    <jats:sub>60<\/jats:sub>\n                    @Furan and NC\n                    <jats:sub>59<\/jats:sub>\n                    @Furan complexes. However, the exceptionally long predicted desorption times indicate that BC\n                    <jats:sub>59<\/jats:sub>\n                    would not be suitable for rapidly reusable sensing applications at room temperature. Instead, it may be considered a candidate permanent adsorbent or a theoretically proposed single-use detection platform. These computational predictions represent a pre-synthesis screening step and require experimental validation before practical application.\n                  <\/jats:p>","DOI":"10.3389\/fchem.2026.1913300","type":"journal-article","created":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T06:00:31Z","timestamp":1790748031000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["In silico investigation of BC59 nanocage for furan adsorption and single-use detection potential"],"prefix":"10.3389","volume":"14","author":[{"given":"Bader","family":"Huwaimel","sequence":"first","affiliation":[{"name":"Department of Pharmaceutical Chemistry, College of Pharmacy, University of Ha\u2019il","place":["Ha\u2019il, Saudi Arabia"]},{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il","place":["Hail, Saudi Arabia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saad","family":"Alqarni","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, College of Pharmacy, University of Ha\u2019il","place":["Ha\u2019il, Saudi Arabia"]},{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il","place":["Hail, Saudi Arabia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ali","family":"Alghubayshi","sequence":"additional","affiliation":[{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il","place":["Hail, Saudi Arabia"]},{"name":"Department of Clinical Pharmacy, College of Pharmacy, University of Hail","place":["Hail, Saudi Arabia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Talal","family":"Alotaibi","sequence":"additional","affiliation":[{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il","place":["Hail, Saudi Arabia"]},{"name":"Department of Clinical Pharmacy, College of Pharmacy, University of Hail","place":["Hail, Saudi Arabia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hashem O.","family":"Alsaab","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutics and Industrial Pharmacy, College of Pharmacy, Taif University","place":["Taif, Saudi Arabia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rami M.","family":"Alzhrani","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutics and Industrial Pharmacy, College of Pharmacy, Taif University","place":["Taif, Saudi Arabia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Amr S.","family":"Abouzied","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, College of Pharmacy, University of Ha\u2019il","place":["Ha\u2019il, Saudi Arabia"]},{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il","place":["Hail, Saudi Arabia"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1965","published-online":{"date-parts":[[2026,9,30]]},"reference":[{"key":"B1","doi-asserted-by":"publisher","first-page":"44298","DOI":"10.1038\/s41598-025-27880-3","article-title":"Computational study on B, N, and Si-doped C60 nanocages for acetone detection in heart failure diagnosis and environmental remediation","volume":"15","author":"Alamri","year":"2025","journal-title":"Sci. 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