Quantum-chemical design of covalent linkages for interconnecting carbon nanotubes

Fabio Pichierri, Mohammad Khazaei, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The possibility of interconnecting carbon nanotubes (CNTs) through their ends using covalent linkages has been computationally explored. By employing density functional theory (DFT) calculations with Gaussian-type orbitais (GTOs) we have optimized the geometry of four CNT-based model junctions each containing five covalent linkages. The linkages investigated here are the disulfide (-S-S-) and peptide (-CONH-) linkages, which are commonly found in proteins, and the ethylenedioxy (-O-CH2-CH2-O-) and ethynyl (-C≡C-) linkages which can be synthesized in the chemistry laboratory. The geometric and electronic structures computed for these four models are thoroughly discussed.

Original languageEnglish
Pages (from-to)2148-2151
Number of pages4
JournalMaterials Transactions
Volume48
Issue number8
DOIs
Publication statusPublished - 2007 Aug 1

Keywords

  • Carbon nanotubes
  • Covalent linkages
  • Materials design
  • Quantum chemistry

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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