Dependence of Binding Energy on the Number of Atoms for Carbon Fullerences
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- Kurita Noriyuki
- Energy Research Laboratory, Hitachi, Ltd.
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- Kobayashi Kinya
- Energy Research Laboratory, Hitachi, Ltd.
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- Kumahora Hiroki
- Energy Research Laboratory, Hitachi, Ltd.
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- Tago Kazutami
- Energy Research Laboratory, Hitachi, Ltd.
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- Ozawa Kunio
- Energy Research Laboratory, Hitachi, Ltd.
書誌事項
- タイトル別名
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- Dependence of Binding Energy on the Num
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Using a molecular orbital method with non-local-density and Harris-functional approximations, the bond lengths, binding energies and HOMO-LUMO energy gaps of the carbon fullerenes Cn have been calculated on the assumption that all bond lengths in each fullerene are the same. The results are as follows. (1) The binding energies (per atom) of Cn containing hexagonal and pentagonal rings are expressed as F–A/n, where F and A are the binding energy (per atom) of an infinitely long carbon fullerene and the excess strain energy of pentagonal rings, respectively. (2) The values of A for Cn (n=24–36) are larger than those for Cn (n=60–120), because of the adjoining pentagonal rings in the former. (3) C60, C70, C100, C90, C32 and C120, in decreasing order, have especially large HOMO-LUMO energy gaps and are expected to be less reactive.
収録刊行物
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- Journal of the Physical Society of Japan
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Journal of the Physical Society of Japan 62 (7), 2279-2284, 1993
一般社団法人 日本物理学会
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詳細情報 詳細情報について
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- CRID
- 1390282679155221760
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- NII論文ID
- 110001956043
- 210000097465
- 130003902031
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- NII書誌ID
- AA00704814
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- BIBCODE
- 1993JPSJ...62.2279K
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- COI
- 1:CAS:528:DyaK3sXmsFKrtbY%3D
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- ISSN
- 13474073
- 00319015
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- NDL書誌ID
- 3834278
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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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- 抄録ライセンスフラグ
- 使用不可