2001年11月
Formation of N-doped C-60 studied by ab initio molecular dynamics simulations
MATERIALS TRANSACTIONS
- ,
- ,
- ,
- 巻
- 42
- 号
- 11
- 開始ページ
- 2189
- 終了ページ
- 2193
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.2320/matertrans.42.2189
- 出版者・発行元
- JAPAN INST METALS
A large-scale ab initio molecular dynamics simulation of the insertion of nitrogen atom into C-60 is carried 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 wave, having a cut-off energy of 7Ry (1Ry=13.6eV), and 1s, 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 80eV (1 eV = 1.602 x 10(-19) J) the nitrogen-encapsulated C-60 N@C-60 is finally realized by a collision of a nitrogen atom against C-60.
- リンク情報
- ID情報
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- DOI : 10.2320/matertrans.42.2189
- ISSN : 1345-9678
- eISSN : 1347-5320
- CiNii Articles ID : 10007486211
- Web of Science ID : WOS:000172844400010