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Abstract
The molecules C{sub 59}{ital X} ({ital X}=B,N) are investigated by the extended Su-Schrieffer-Heeger model. The obtained results for the energy levels and molecular structures are compared with those from a self-consistent-field molecular-orbital (SCF-MO) method. We have found that by choosing suitable empirical parameters, most of the features included in the results of the SCF-MO method can be well reproduced. Other structural and electronic properties such as the excess electron density and the amplitude of the midgap states have also been studied.
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