Institution: | 1. Institute for Quantum Chemical Exploration, Kaigan 3-9-15, Minato-ku, Tokyo, 108–0022 Japan;2. Institute for Quantum Chemical Exploration, Kaigan 3-9-15, Minato-ku, Tokyo, 108–0022 Japan
Department of Chemistry, University of Zurich, 8057 Zurich, Switzerland
Research Organization of Information and Systems (ROIS), Tokyo, 105-0001 Japan;3. Department of Chemistry, Graduate School of Science, Tohoku University, Aramaki Aza-Aoba 6-3, Aoba-ku, Sendai, Miyagi, 980–8578 Japan;4. Faculty of Systems Engineering, Wakayama University, Sakaedani 930, Wakayama, 640-8510 Wakayama, Japan |
Abstract: | The existence of a new carbon allotrope family with four-membered rings as a key unit has been recently predicted with quantum chemical calculations. This family includes carbon allotropes in prism-, polymerized prism-, sheet-, tube-, and wavy-forms. An atypical bond property has been observed in this series of carbon structures, which differs from the typical sp3, sp2, and sp hybridizations. The lowest energy barrier from some of the equilibrium states of the carbon structures has been determined with the SHS-ADDF (s caled-h ypersphere-s earch combined with the a nharmonic d ownward d istortion f ollowing) method within the GRRM software program package. The height of the barriers indicates that the well is deep enough for the carbon structures to exist. This class of carbon allotropes is expected to be energy-reservoirs with extra energy of 100–350 kJ mol−1 per one carbon atom. This article presents the structures, energies and reactivity of the carbon allotropes with four-membered ring structures as well as the background of the findings in the context of the global exploration of potential energy surfaces. © 2018 Wiley Periodicals, Inc. |