Electronic structure simulations of carbon nanotubes

摘要: Abstract Recently, Iijima et al. ( Nature, 363 (1993) 603) and Bethune 605) have found carbon-arc conditions that yield extended single-shell nanometer-diameter carbon fibers. The individual hollow concentric graphitic tubules which comprise these fibers can be visualized as constructed from rolled-up single sheets of graphite. We examined both the electronic structural properties materials using a first-principles, self-consistent, all-electron Gaussian-orbital-based local-density functional (LDF) approach. As part studies, we calculated optical absorption spectra several representative nanotubes an Ehrenreich-Cohen perturbation-theory approach LDF structure results. discuss results in light recent experimental for electron energy-loss novel materials.