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• W2081750404 abstract "Density functional and second-order Møller−Plesset perturbation (MP2) methods were employed in the investigation of low-lying C22 isomers. All cage structures with four-, five-, six-, and seven-membered rings were examined with the monocyclic ring, bowl, and other noncage structures. Cage isomers were first identified via graph theoretical methods, and noncages were identified by basin-hopping methods. Initial isomer screenings were carried out at the PBE/DND level of theory. Low-lying isomers, within 0.6 eV of the predicted lowest-energy isomer, were further evaluated at the PBE1PBE/cc-pVTZ and MP2/cc-pVTZ levels. Our results confirm that the cage structures are more stable than the ring structure and the bowl structure. The lowest-energy structure for C22 is predicted to be the C22-1 cage containing one four-membered ring. Anion photoelectron and optical spectra of the six lowest-lying isomers are also computed." @default.
• W2081750404 created "2016-06-24" @default.
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• W2081750404 date "2009-07-10" @default.
• W2081750404 modified "2023-09-27" @default.
• W2081750404 title "Search for Lowest-Energy Nonclassical Fullerenes III: C₂₂" @default.
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• W2081750404 doi "https://doi.org/10.1021/jp9016745" @default.
• W2081750404 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19719300" @default.
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