(C=C=C=C)@C60: A Bonding C60-Endohedral Molecular Allotrope of Carbon

Haiyan Wang; Feng-Ling Liu

doi:10.1021/acsomega.0c04233

(C=C=C=C)@C₆₀: A Bonding C₆₀-Endohedral Molecular Allotrope of Carbon

ACS Omega. 2020 Oct 8;5(41):26933-26937. doi: 10.1021/acsomega.0c04233. eCollection 2020 Oct 20.

Authors

Haiyan Wang¹, Feng-Ling Liu¹

Affiliation

¹ College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging in Universities of Shandong, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Provincial Key Laboratory of Clean Production of Fine Chemicals, Shandong Normal University, Jinan 250014, People's Republic of China.

Abstract

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.