Exploration of Carbon Allotropes with Four-membered Ring Structures on Quantum Chemical Potential Energy Surfaces

Koichi Ohno, Hiroko Satoh, Takeaki Iwamoto, Hiroaki Tokoyama, Hideo Yamakado

Research output: Contribution to journalReview articlepeer-review

4 Citations (Scopus)

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 (scaled-hypersphere-search combined with the anharmonic downward distortion following) 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.

Original languageEnglish
Pages (from-to)14-28
Number of pages15
JournalJournal of Computational Chemistry
Volume40
Issue number1
DOIs
Publication statusPublished - 2019 Jan 5

Keywords

  • carbon allotrope
  • four-membered ring carbon structure
  • high-energy material
  • potential energy surface exploration

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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