Electronic structure simulations of carbon nanotubes
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- 作者：Mintmire ; J.W. ; White ; C.T.
- 关键词：Fullerene ; Carbon nanotubes ; Nanotubes ; Structure ; Simulations
- 刊名：Synthetic Metals
- 出版年：1996
- 出版时间：February, 1996
- 年：1996
- 卷：77
- 期：1-3
- 页码：231-234
- 全文大小：367 K
文摘
Recently, Iijima et al. have found carbon-are 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 have examined both the electronic and structural properties of these materials using a first-principles, self-consistent, all-electron Gaussian-orbital-based local-density functional (LDF) approach. As part of these studies, we have calculated the optical absorption spectra of several representative nanotubes using an Ehrenreich-Cohen perturbation-theory approach using the LDF electronic structure results. We discuss these results in the light of recent experimental results for electron energy-loss spectra of these novel materials.