Abstract Submitted to the NANOTUBE-99 Workshop:

We report the energetics and the electronic structure of the carbon nanotube based materials studied by using the local-density approximation (LDA) in the framework of the density-functional theory or the generalized tight-binding model which well reproduces the LDA results on various carbon materials. Among many possible nanotubes with different sizes and chiralities, the so-called (10,10) nanotube has attracted special interests. The LDA total-energy study has revealed that an isolated (10,10) nanotube as well as its crystalline-lattice phase is energetically much more stable than another new form of carbon, i.e., fullerenes. This is due to the completely hexagonal network topology of nanotubes in contrast to the pentagonal-network fullerenes. This topological difference between nanotubes and fullerenes should give rise to their different properties as host materials for various intercalants. Both hole and electron dopings into nanotubes are to be possible. In this talk, the electronic structure of the K-doped (10,10) nanotube lattice will be presented in detail and compared with that of the pristine phase.

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