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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 orbitals (GTOs) we have optimized the geometry of four CNTbased model junctions each containing five covalent linkages. The linkages investigated here are the disulfide (–S–S–) and peptide (–CONH–)

Quantum-Chemical Design of Covalent Linkages for Interconnecting Carbon Nanotubes