Why the all-electron full-potential approach is suitable for calculations on fullerenes and nanotubes?
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.
Kawazoe
Y
Y
Institute for Materials Research (IMR), Tohoku University, 2-1-1, Katahira, Aoba-ku, Sendai 980-8577, Japan. kawazoe@imr.edu
Ohno
K
K
Esfarjani
K
K
Maruyama
Y
Y
Shiga
K
K
Farajian
A
A
D002244:Carbon / Q000737:chemistry*; D004583:Electrons; D037741:Fullerenes; D008432:Mathematical Computing; D008958:Models, Molecular
D037741:Fullerenes; D002244:Carbon; C069837:fullerene C60