关键词: 生长中纳米碳管, 第一原理离散变分方法, 电子结构, 悬挂键

Abstract: The electronic structure of single walled carbon nanotube (SWNT) in the growth is studied by using the first principle discrete variable calculations. We find the electronic structure of the mouth is remarkably different from that of the body due to dangling bonds. The corresponding valence electrons not only directly change the bonding model of the mouth, strengthen the bonding between carbon atoms and induce carbon atoms shift to tube core along the radial, which is in good agreement with the morphology of perfect tip observed in the experiments, but also reduce the chemical stability of carbon nanotube. The electronic structure differing from the closed carbon nanotube determines the different operation behavior of carbon nanotube in the growth in the synthesis of nano material.

Key words: Carbon nanotube in the growth, First principles discrete variational method, Electronic structure, Hangling bonds