Escherynes: novel carbon allotropes with belt shapes

Ernesto Estrada, Simon-Manso Y

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

A new family of belt-shaped carbon structures, called Escherynes, is theoretically proposed using the octadehydro annulene (ODA) skeleton as a building block. Several ODA rings are fused together and cyclized to form belt-structures. Two isomeric forms of the Escherynes are considered, Hückel and Möbius. We demonstrate that these compounds have thermodynamical and kinetic stabilities comparable to fullerenes. Density functional calculations of the structures revealed: (i) that Escherynes are relatively stable molecules, (ii) they have high affinity for lithium, (iii) large Möbius Escherynes (>60 atoms) are as stable as Hückel belts, and (iv) Möbius Escherynes display remarkable optical activity.
Original languageEnglish
Pages (from-to)80-84
Number of pages5
JournalChemical Physics Letters
Volume548
Early online date10 Aug 2012
DOIs
Publication statusPublished - 1 Oct 2012

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Keywords

  • belt-shaped carbon structures
  • Escherynes
  • octadehydro annulene
  • Hückel
  • Möbius
  • optical activity

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