Formation of N-doped C60 studied by Ab initio molecular dynamics simulations

Keiichiro Shiga, Kaoru Ohno, Tsutomu Ohtsuki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

A large-scale ab initio molecular dynamics simulation of the insertion of nitrogen atom into C60 is carded out by using the all-electron mixed-basis approach. In this approach, a one-electron wave function is expressed by superposing truncated numerical atomic orbitals and plane waves. The LDA (local density approximation) is used to calculate electronic states. 4169 plane waves having a cut-off energy of 7Ry (1Ry=13.6 eV), and is, 2s and 2p atomic orbitals for carbon and nitrogen atoms are used in this calculation. Consequently, we found that with proper incident kinetic energy around 80 eV (1 eV = 1.602 × 10-19 J) the nitrogen-encapsulated C60, N@C60 is finally realized by a collision of a nitrogen atom against C60.

Original languageEnglish
Pages (from-to)2189-2193
Number of pages5
JournalMaterials Transactions
Volume42
Issue number11
DOIs
Publication statusPublished - 2001 Nov

Keywords

  • All-electron mixed-basis approach
  • Endohedral fullerene
  • First principles
  • Nitrogen atom

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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