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Progress in Chemistry 2012, Vol. 24 Issue (06): 886-909 Previous Articles   Next Articles

• Special Issue of Quantum Chemistry •

Elongation Method for Delocalized Nano-wires

Yuriko Aoki1,3, Feng Long Gu2,3   

  1. 1. Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka 816-8580, Japan;
    2. Center for Computational Quantum Chemistry, South China Normal University, Guangzhou 510631, China;
    3. Japan Science and Technology Agency, CREST, 4-1-8 Hon-chou, Kawaguchi, Saitama 332-0012, Japan
  • Received: Revised: Online: Published:
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The elongation method, originally proposed for theoretical synthesis of aperiodic polymers, has been reviewed. The reliability and efficiency of the elongation method have been proven by various systems. By means of orbital shift, the elongation method has been successfully applied to delocalized p-conjugated systems. During the elongation process, some strongly delocalized orbitals are assigned to active orbitals and joined with the interaction of the attacking monomer. The elongation method is also applied to determine the NLO properties of delocalized porphyrin wires.
Key words: elongation method, ab initio, order N, inear scaling, p-system, orbital shift, delocalized orbitals, nanotube, porphyrin, nanowire, heavy atoms

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