(CCCC)@C60: A Bonding C60-Endohedral Molecular Allotrope of Carbon
| Autor: | Haiyan Wang, Feng Ling Liu |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Materials science
General Chemical Engineering Potential energy hypersurface Infrared spectroscopy chemistry.chemical_element General Chemistry Allotropes of carbon Standard enthalpy of formation Article Crystallography Chemistry chemistry Molecular vibration Research studies Density functional theory Carbon QD1-999 |
| Zdroj: | ACS Omega, Vol 5, Iss 41, Pp 26933-26937 (2020) ACS Omega |
| ISSN: | 2470-1343 |
| Popis: | The allotropes of carbon have been the focus of attention in recent years. In this work, we reported a molecular allotrope of carbon, C60-endohedral: (C=C=C=C)@C60. The smallest vibrational frequency is 226.0 cm-1, which confirms that (C=C=C=C)@C60 is a minimum on the potential energy hypersurface. Its geometry, NMR diagram, IR spectrum, heat of formation, and bonding interactions have been predicted using the density functional theory (DFT) method at the B3LYP/6-311G(d) level of theory. Since there must be a large family of the fullerene-endohedral allotropes of carbon, the research studies on these allotropes of carbon will open an avenue for allotropes of carbon. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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