Structural and electronic properties ofX(X=B,N): The extended Su-Schrieffer-Heeger model
Open Access
- 15 January 1995
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 51 (3) , 1977-1980
- https://doi.org/10.1103/physrevb.51.1977
Abstract
The molecules C59X (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. © 1995 The American Physical Society.published_or_final_versioKeywords
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