Theoretical study of C36 and O@C36 fullerene isomers with (C1, C2, Cs, D2, and D3h) symmetries: Geometry optimization, electrical properties, and spectroscopic analysis
In this study, we conducted a theoretical analysis of specific C36 and O@C36 Fullerene isomers, namely, those with (D3h, C1, Cs, C2, and D2) symmetries, in the gaseous phase using the density functional theory method at B3LYP/6-31G* level. We studied geometry optimizations, relative stability, atomi...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2025-06-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0270996 |
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