C28 fullerites - Structure, electronic properties and intercalates

Andrey Enyashin, Sibylle Gemming, Thomas Heine, Gotthard Seifert, Lyuben Zhechkov

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

Mechanical and electronic properties of hypothetical carbon nanostructures, on the basis of C28 building blocks, hyperdiamond and hyperlonsdaleite, have been investigated with DFT based methods. The low mass density and large internal surface suggest applications as catalyst, nanosieve and gas storage material. We estimate the active volume accessible by H 2. Special emphasis is given to the possibility to tune their properties by endo- and exohedral intercalation with Zn, Ti and K. While endohedral intercalation with Zn does not affect the overall structure, endohedral Ti intercalation has different consequences on the structural stability of the two allotropes. Exohedral intercalation with K leads to an ionic fullerite phase with metallic conductivity.

Original languageEnglish
Pages (from-to)3320-3325
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume8
Issue number28
DOIs
Publication statusPublished - 2006

All Science Journal Classification (ASJC) codes

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

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