{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,29]],"date-time":"2026-10-29T23:31:28Z","timestamp":1793316688405,"version":"4.5.0"},"reference-count":88,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2023,12,19]],"date-time":"2023-12-19T00:00:00Z","timestamp":1702944000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100005911","name":"Najran University","doi-asserted-by":"publisher","award":["NU\/DRP\/SERC\/12\/11"],"award-info":[{"award-number":["NU\/DRP\/SERC\/12\/11"]}],"id":[{"id":"10.13039\/501100005911","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>DFT and TD-DFT studies of B3LYP\/6\u201331 g(d,p) with the D2 version of Grimme\u2019s dispersion are used to examine the adsorption of a CH2O molecule on Be12O12 and MBe12O12 nano-cages (M = K, Mn, or Cu atom). The energy gap for Be12O12 was 8.210 eV, while the M encapsulation decreased its value to 0.685\u20131.568 eV, whereas the adsorption of the CH2O gas decreased the Eg values for Be12O12 and CuBe12O12 to 4.983 and 0.876 eV and increased its values for KBe12O12 and MnBe12O12 to 1.286 and 1.516 eV, respectively. The M encapsulation enhanced the chemical adsorption of CH2O gas with the surface of Be12O12. The UV-vis spectrum of the Be12O12 nano-cage was dramatically affected by the M encapsulation as well as the adsorption of the CH2O gas. In addition, the adsorption energies and the electrical sensitivity of the Be12O12 as well as the MBe12O12 nano-cages to CH2O gas could be manipulated with an external electric field. Our results may be fruitful for utilizing Be12O12 as well as MBe12O12 nano-cages as candidate materials for removing and sensing formaldehyde gas.<\/jats:p>","DOI":"10.3390\/nano14010007","type":"journal-article","created":{"date-parts":[[2023,12,19]],"date-time":"2023-12-19T06:03:11Z","timestamp":1702965791000},"page":"7","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["M-Encapsulated Be12O12 Nano-Cage (M = K, Mn, or Cu) for CH2O Sensing Applications: A Theoretical Study"],"prefix":"10.3390","volume":"14","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8984-3164","authenticated-orcid":false,"given":"Hatim Omar","family":"Al-Nadary","sequence":"first","affiliation":[{"name":"Physics Department, College of Science & Arts, Najran University, Najran 11001, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Khaled Mahmoud","family":"Eid","sequence":"additional","affiliation":[{"name":"Physics Department, Faculty of Education, Ain Shams University, Cairo 11566, Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5460-4991","authenticated-orcid":false,"given":"Heba Mohamed","family":"Badran","sequence":"additional","affiliation":[{"name":"Physics Department, College of Science & Arts, Najran University, Najran 11001, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9333-7766","authenticated-orcid":false,"given":"Hussein Youssef","family":"Ammar","sequence":"additional","affiliation":[{"name":"Physics Department, College of Science & Arts, Najran University, Najran 11001, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,12,19]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1016\/j.mencom.2015.03.029","article-title":"Distribution of O atoms from CH2O molecules in the combustion products of formaldehyde","volume":"25","author":"Bunev","year":"2015","journal-title":"Mendeleev Commun."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"451","DOI":"10.1016\/j.apsusc.2017.06.125","article-title":"Adsorption behavior of formaldehyde on ZnO(101\u00af0)surface: A first principles study","volume":"423","author":"Jin","year":"2017","journal-title":"Appl. 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