{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,8]],"date-time":"2026-06-08T14:54:09Z","timestamp":1780930449510,"version":"3.54.1"},"reference-count":50,"publisher":"Wiley","issue":"12","license":[{"start":{"date-parts":[[2023,12,22]],"date-time":"2023-12-22T00:00:00Z","timestamp":1703203200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2024,5,5]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The Superatom Molecular Orbitals (SAMO) in fullerene derivatives are of great interests which gives a wide basement for many electronic applications. In this work, the Density Functional Theory reveals the SAMO states of endohedrally doped C<jats:sub>80<\/jats:sub> derivatives with Li, Sc, Mn, Ti, Ca, Fe, and Co atoms in molecular and periodic structures. The choice and position of metal atoms in endohedrally doped C<jats:sub>80<\/jats:sub> derivatives largely affects the orientation of SAMO energies and wavefunction distributions. Among various derivatives, the Co\u2010substituted C<jats:sub>80<\/jats:sub> constitutes the lowest SAMO energy. The charge transfer study infers the influence of metal atoms inside the cage on SAMO energies. At higher energies, <jats:italic>p<\/jats:italic><jats:sub><jats:italic>z<\/jats:italic><\/jats:sub>\u2010, 2<jats:italic>s<\/jats:italic>\u2010, and <jats:italic>p<\/jats:italic><jats:sub><jats:italic>xy<\/jats:italic><\/jats:sub>\u2010 SAMO bands have been overlapped with higher dispersion bands which depict the increased intermolecular interaction in delocalized bands causing a larger dispersion. These results give new insights for future studies on lowering SAMO energy nearly to the fermi level in higher fullerenes.<\/jats:p>","DOI":"10.1002\/jcc.27289","type":"journal-article","created":{"date-parts":[[2023,12,23]],"date-time":"2023-12-23T02:23:33Z","timestamp":1703298213000},"page":"827-833","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Superatom molecular orbital in <scp>C<sub>80<\/sub><\/scp>"],"prefix":"10.1002","volume":"45","author":[{"given":"Padmavathy","family":"Venkatakrishnan","sequence":"first","affiliation":[{"name":"Department of Medical Physics Bharathiar University  Coimbatore India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Artem V.","family":"Kuklin","sequence":"additional","affiliation":[{"name":"Department of Physics and Astronomy Uppsala University  Uppsala Sweden"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rahul","family":"Suresh","sequence":"additional","affiliation":[{"name":"International Research Center of Spectroscopy and Quantum Chemistry \u2013 IRC SQC Siberian Federal University  Krasnoyarsk Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7287-1177","authenticated-orcid":false,"given":"Vijayakumar","family":"Subramaniam","sequence":"additional","affiliation":[{"name":"Department of Medical Physics Bharathiar University  Coimbatore India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2023,12,22]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1039\/b201196d"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1007\/3-540-68117-5_1"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1038\/366123a0"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr300297r"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijhydene.2016.08.043"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200800473"},{"key":"e_1_2_8_8_1","first-page":"639","volume":"2","author":"Bakry R.","year":"2007","journal-title":"Int. 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