First-principles calculation on interaction between a semiconducting single-walled carbon nanotube and its graphite substrate
半导体性单壁碳纳米管与其石墨衬底表面相互作用的第一性原理计算

The interaction between a semiconducting single-walled carbon nanotube and its graphite substrate was studied by calculation based on the density functional theory. Between two contact configurations of the system energy minimum, a series of metastable contact configurations of the carbon nanotube on the graphite were optimized, and the atomic structures of these contact configurations and the related energy bands of the system were determined. It is found that the interaction makes the contacted graphite surface concave and the band gap of the carbon nanotube narrow, which may be significant to the carbon-based nanodevice strategy.