Already 30 years have passed since the first prediction of C60 by Professor Osawa. A family of cage-type fullerenes and carbon nanotubes were experimentally found as the third form of carbon molecules in the 1980s. After this discovery, much research has been conducted experimentally and theoretically on these new materials. The all-electron full-potential approach is important for fully understanding the quantum mechanical behavior of the fullerenes and related molecules. We show some results of band calculations and ab initio molecular dynamics.
- Carbon nanotube
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Computer Graphics and Computer-Aided Design
- Materials Chemistry