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