中国物理B ›› 1996, Vol. 5 ›› Issue (3): 170-175.doi: 10.1088/1004-423X/5/3/002

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EXTENDED SSH MODEL FOR C58B2 AND C58N2

徐强1, 董锦明2, 蒋杰2, 邢定钰2   

  1. (1)Also Department of Physics, Yantai Normal College, Yantai 254925, China; (2)National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, China
  • 收稿日期:1995-04-27 出版日期:1996-03-20 发布日期:1996-03-20

EXTENDED SSH MODEL FOR C58B2 AND C58N2

XU QIANG (徐强)a, DONG JIN-MING (董锦明), JIANG JIE (蒋杰), XING DING-YU (邢定钰)   

  1. National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, China; a Also Department of Physics, Yantai Normal College, Yantai 254925, China
  • Received:1995-04-27 Online:1996-03-20 Published:1996-03-20

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摘要： The extended Su-Schrieffer-Heeger model is used to study the electronic energy levels and molecular structures for two kinds of isomers of C58X2(X=B, or N). In each case we obtain two sets of stable solutions. For C58X2 (1, 2), both sets of solutions are found to be reasonable, indicating two different phases. For C58X2(1, 60 ), only one set of solutions which satisfy the central inversion symmetry is physically reasonable.

Abstract: The extended Su-Schrieffer-Heeger model is used to study the electronic energy levels and molecular structures for two kinds of isomers of C58X2(X=B, or N). In each case we obtain two sets of stable solutions. For C58X2 (1, 2), both sets of solutions are found to be reasonable, indicating two different phases. For C58X2(1, 60 ), only one set of solutions which satisfy the central inversion symmetry is physically reasonable.

中图分类号:  (Spectroscopy and geometrical structure of clusters)

  • 36.40.Mr
33.15.Bh (General molecular conformation and symmetry; stereochemistry) 31.15.xr (Self-consistent-field methods)