Quantum-Chemical Semiempirical and ab initio Methods in the Theory of Fullerenes and Nanotubes

摘要

The computation methods developed for studying complicated and often chemically modified fullerenes and nanotubes are described, and the results of calculations are summarized. Based on the similarity of chemical bonding in graphite and fullerenes, the X-ray photoelectron spectra of C_(60) and C_(70) fullerenes and carbon nanotubes were simulated. The relative stabilities of the C_(60)X_n and C_(70)X_n fulleride isomers with different X groups at the surface of the carbon cluster are discussed; the method takes into account a change in the p-electron energy and geometry of the carbon cluster upon introducing the addends X. The band structure and densities of electronic states of the M@C_(20) nanotubes doped with 3d metals were studied by the linear augmented-plane-wave method for quasi-one-dimensional systems and by the linear augmented-cylindrical-wave method.