Why the all-electron full-potential approach is suitable for calculations on fullerenes and nanotubes?

Yoshiyuki Kawazoe, Kaoru Ohno, Keivan Esfarjani, Yutaka Maruyama, Keiichirou Shiga, Amir Farajian

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)270-273
Number of pages4
JournalJournal of Molecular Graphics and Modelling
Volume19
Issue number2
DOIs
Publication statusPublished - 2001 Apr 1

Keywords

  • All-electron
  • Carbon nanotube
  • Fullerene
  • Mixed-basis

ASJC Scopus subject areas

  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Computer Graphics and Computer-Aided Design
  • Materials Chemistry

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