Electronic and Lattice Structures of Isolated Se Chains and Defects in Them.I. A Semi-Empirical Model and Properties of Regular Se Helix

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概要

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• We make a semi-empirical model for chains of So based on the INDO and MINDOtype models. It includes some other elements to mimic Se chaimas enclosed in channelsof rnordenite crystals (M-Se). With this model we calculate the electronic and latticestructures of isolated Se chains under the unrestricted Hartrec:-Fock approximation.The model gives a helical structure and a band gap of a long So chain consistent withdata of M-Se. The band gap and width in finite chains have chain length dependences.The calculated rotational potential shows that thcc helical structure is considerablysoft against fluctuations of dihedral angles. The rotational potential has anotherminimum to make a kink in the helix. The kink has no gap level. A long regularplaner zigzag chain is unstable and remains to be s;emiconducting. The stabilizationmechanism of the helical structure is elucidated.

• 社団法人日本物理学会の論文
• 1989-12-15

著者

• FUKUTOME Hideo

  Department of Physics, Kyoto University

• Fukutome Hideo

  Department Of Physics Faculty Of Science Kyoto University

• Fukutome Hideo

  Department Of Physics Kyoto University

• IKAWA Atsushi

  Department of Physics,Kyoto University

• Ikawa Atsushi

  Department Of Physics Kyoto University

• Ikawa Atsushi

  Department Of Chemistry Graduate School Of Science Kyoto University

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