LINEAR AUGMENTED CYLINDRICAL WAVE METHOD FOR NANOTUBES: BAND STRUCTURE OF Cu*C_(20)∞

摘要

Preparation of the fullerene carbon nanotubes offers strong possibilities of manufacturing the nanowires with intriguing mechanical, electronic, and magnetic properties. The inner cavity of these tubules can be filled with a variety of substances including the transition metals. We are now being confronted with a problem of predicting structural properties of nanotubes intercalated with transition metals. Here we present a linear augmented cylindrical wave (LACW) method and its application to band structure of the tubes doped with 3d-metals.