Quantum-chemical and x-ray emission investigation of the electronic structure of carbon nanotubes

摘要

A study of the electronic structure of D_(nd) and D_(nh) symmetry fragments of carbon nanotubes was carried out using semiempirical quantum-chemical method PM3. As shown, the frontier orbitals structure of tubes is determined by the hexagon orientation along the tube axis and the fragment length. The distriution of electron density in the valence band of clusters for (10,0)-(5,5) nanotube series was compared witht eh experimental X-ray emission spectra of two various samples produced in arc discharge.