A nonorthogonal tight-binding model for hydrocarbon molecules and nanostructures

作者：Zhao J^*; Guo X; Wen B

来源：Molecular Simulation, 2007, 33(8): 703-709.

DOI：10.1080/08927020701203706

• tight-binding
• hydrocarbon
• carbon nanostructures
• binding energy

In spirit of extended- Huckel 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.

• 出版日期2007
• 单位大连理工大学