Formation of N-doped C60 Studied by Ab Initio Molecular Dynamics Simulations
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- Shiga Keiichiro
- Department of Physics, Faculty of Engineering, Yokohama National University
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- Ohno Kaoru
- Department of Physics, Faculty of Engineering, Yokohama National University Institute for Materials Research (IMR), Tohoku University
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- Ohtsuki Tsutomu
- Laboratory of Nuclear Science, Tohoku University
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- Kawazoe Yoshiyuki
- Institute for Materials Research (IMR), Tohoku University
書誌事項
- タイトル別名
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- Formation of N-doped C<SUB>60</SUB> Studied by <I>Ab Initio</I> Molecular Dynamics Simulations
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抄録
A large-scale ab initio molecular dynamics simulation of the insertion of nitrogen atom into C60 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 waves having a cut-off energy of 7Ry (1Ry=13.6 eV), 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 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.
収録刊行物
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- MATERIALS TRANSACTIONS
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MATERIALS TRANSACTIONS 42 (11), 2189-2193, 2001
公益社団法人 日本金属学会
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詳細情報 詳細情報について
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- CRID
- 1390282679224771584
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- NII論文ID
- 130004451362
- 10007486211
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- NII書誌ID
- AA1151294X
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- COI
- 1:CAS:528:DC%2BD38XosFamsg%3D%3D
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- ISSN
- 13475320
- 13459678
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- NDL書誌ID
- 5990662
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
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- 使用不可