Regular Article – Clusters and Nanostructures
Structure and properties of Be- and Mg-doped cyclocarbon
School of Physics and Material Science, Anhui University, 230601, Hefei, China
2 Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, 230026, Hefei, Anhui, People’s Republic of China
Accepted: 12 August 2021
Published online: 24 August 2021
An intriguing solid-state all-carboatomic ring, cyclocarbon was observed recently in experiment. In this paper, the structures, bonding characters and electronic properties of Be- and Mg-doped cyclocarbon ( and ) were studied using density functional theory. The most stable structures of and are still ring-like configurations. Bond order analysis shows the characteristic of alternative bond length for the doped . Compared with primitive ring, the long C–C bond length of doped became longer and the bond order became smaller on the whole. However, the short C–C bond gets shorter and the bond order gets larger. The features of frontier molecular orbital of and were different from that of primitive . The results of bond order, electron difference density, localized orbital locator, binding energies and metal–carbon bonding interactions revealed that the structure of is more stable than . Both and are weak aromaticity.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021