Prism-C2n carbon dimer, trimer, and nano-sheets: A quantum chemical study

Koichi Ohno, Hiroko Satoh, Takeaki Iwamoto

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

Quantum chemical calculations have predicted the existence of a new carbon family with double-layered structures formed by arranging prism-C2n(n = 6, 8, and 12) units. Theoretical explorations of potential energy surfaces suggest the lowest barriers of the reaction channels to be ca. 30 kJ mol-1for a D2hprism-C16dimer and a D3 hprism-C24 trimer. Geometry optimizations under periodic boundary conditions yield some prism-C2nsheets composed of CC single bonds of ca. 0.15-0.16 nm. The relative energies per one atom with respect to graphene are 90-160 kJ mol-1. Van der Waals thickness is estimated to be ca. 0.5 nm.

Original languageEnglish
Pages (from-to)120-125
Number of pages6
JournalChemical Physics Letters
Volume633
Issue number1
DOIs
Publication statusPublished - 2015

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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