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
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.
Received: 27 April 1995
Accepted manuscript online:
PACS:
36.40.Mr
(Spectroscopy and geometrical structure of clusters)
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