{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,14]],"date-time":"2026-02-14T02:12:44Z","timestamp":1771035164156,"version":"3.50.1"},"reference-count":94,"publisher":"MDPI AG","issue":"19","license":[{"start":{"date-parts":[[2024,9,29]],"date-time":"2024-09-29T00:00:00Z","timestamp":1727568000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences","award":["DE-SC0024495"],"award-info":[{"award-number":["DE-SC0024495"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>Among C60\u2019s diverse functionalities, its potential application in CO2 sequestration has gained increasing interest. However, the processes involved are sensitive to the molecule\u2019s electronic structure, aspects of which remain debated and require greater precision. To address this, we performed structural optimization of fullerene C60 using the QM MP2\/6\u201331G* method. The nonplanarity of the optimized icosahedron is characterized by two types of dihedral angles: 138\u00b0 and 143\u00b0. The 120 dihedrals of 138\u00b0 occur between two hexagons intersecting at C\u2013C bonds of 1.42 \u00c5, while the 60 dihedrals of 143\u00b0 are observed between hexagons and pentagons at C\u2013C bonds of 1.47 \u00c5. NBO analysis reveals less pyramidal sp1.78 hybridization for carbons at the 1.42 \u00c5 bonds and more pyramidal sp2.13 hybridization for the 1.47 \u00c5 bonds. Electrostatic potential charges range from \u22120.04 a.u. to 0.04 a.u. on the carbon atoms. Second-order perturbation analysis indicates that delocalization interactions in the C\u2013C bonds of 1.42 \u00c5 (143.70 kcal\/mol) and 1.47 \u00c5 (34.98 kcal\/mol) are 22% and 38% higher, respectively, than those in benzene. MP2\/Def2SVP calculations yield a correlation energy of 13.49 kcal\/mol per electron for C60, slightly higher than the 11.68 kcal\/mol for benzene. However, the results from HOMO-LUMO calculations should be interpreted with caution. This study may assist in the rational design of fullerene C60 derivatives for CO2 reduction systems.<\/jats:p>","DOI":"10.3390\/nano14191576","type":"journal-article","created":{"date-parts":[[2024,9,30]],"date-time":"2024-09-30T04:00:04Z","timestamp":1727668804000},"page":"1576","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["A Quantum Mechanical MP2 Study of the Electronic Effect of Nonplanarity on the Carbon Pyramidalization of Fullerene C60"],"prefix":"10.3390","volume":"14","author":[{"given":"Yuemin","family":"Liu","sequence":"first","affiliation":[{"name":"Department of Chemistry and Physics, Prairie View A&M University, Prairie View, TX 77446, USA"},{"name":"Department of Chemistry, Rice University, Houston, TX 77005, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3522-5838","authenticated-orcid":false,"given":"Yunxiang","family":"Gao","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Physics, Prairie View A&M University, Prairie View, TX 77446, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5470-8579","authenticated-orcid":false,"given":"Tariq","family":"Altalhi","sequence":"additional","affiliation":[{"name":"Chemistry Department, Taif University, Taif 21974, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Di-Jia","family":"Liu","sequence":"additional","affiliation":[{"name":"Chemical Science & Engineering Division, Argonne National Laboratory, Lemont, IL 60439, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Boris I.","family":"Yakobson","sequence":"additional","affiliation":[{"name":"Chemistry Department, Taif University, Taif 21974, Saudi Arabia"},{"name":"Department of Materials Science and NanoEngineering, Rice University, Houston, TX 77005, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2024,9,29]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"162","DOI":"10.1038\/318162a0","article-title":"C60: Buckminsterfullerene","volume":"318","author":"Kroto","year":"1985","journal-title":"Nature"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"354","DOI":"10.1038\/347354a0","article-title":"Solid C60: A new form of carbon","volume":"347","author":"Lamb","year":"1990","journal-title":"Nature"},{"key":"ref_3","doi-asserted-by":"crossref","unstructured":"Paukov, M., Kramberger, C., Begichev, I., Kharlamova, M., and Burdanova, M. 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