A nonorthogonal tight-binding model for hydrocarbon molecules and nanostructures

Abstract

In spirit of extended-Hückel approximations, we have developed a nonorthogonal tight-binding total energy model for hydrocarbons with only a few adjustable parameters. Our model reproduces the geometry structures, binding energies, on-site charge transfer and vibrational frequencies of a variety of hydrocarbon molecules reasonably well. Comparative calculations on carbon fullerenes and nanotubes using tight-binding model and density functional theory demonstrate the potential of applying this model to large scale simulations of carbon nanostructures.

Keywords:

• Tight-binding
• Hydrocarbon
• Carbon nanostructures
• Binding energy

Acknowledgements

We acknowledge supports from the Office of Naval Research (USA) under Grant N00014-01-1-0802, the Department of Energy (USA) under Grant DEFG0397SF21388, the NCET Program provided by the Ministry of Education of China, the National Natural Science Foundation of China (50402025, 50234020, 10472022).

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Additional information

Notes on contributors

B. Wen

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