New high-porous fullerene-like molecular forms of carbon (graphyne-like fullerenes) are proposed and their optimized structures, energies, electronic properties, and chemical bonding are investigated by means of ab initio calculations. These cage-like structures are generated using recently predicted new carbon (sp+sp2) allotrope - hexagonal α-graphyne. The graphyne-like analogues of "classical" Buckminster-fullerene C 60 and the smallest fullerene C20 (g-C240 and g-C80, respectively) are studied and compared with conventional graphite-like isomers C240 and C80.
Original languageEnglish
Pages (from-to)29-33
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume684
Issue number1-3
DOIs
Publication statusPublished - 1 Sept 2004

    WoS ResearchAreas Categories

  • Chemistry, Physical

    ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Condensed Matter Physics

ID: 44054139