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Semiempirical approach to the energetics of interlayer binding in graphite
https://iwate-u.repo.nii.ac.jp/records/9682
https://iwate-u.repo.nii.ac.jp/records/96827f711b21-6b5c-4a7d-bd2a-91faea743b4f
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
prb-v70i20p205431.pdf (105.6 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||||
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| 公開日 | 2009-01-09 | |||||||||
| タイトル | ||||||||||
| タイトル | Semiempirical approach to the energetics of interlayer binding in graphite | |||||||||
| 資源タイプ | ||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||
| 資源タイプ | journal article | |||||||||
| 著者 |
Hasegawa, Masayuki
× Hasegawa, Masayuki
× Nishidate, Kazume
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| 著者(機関) | ||||||||||
| 値 | Faculty of Engineering, Iwate University, Morioka | |||||||||
| 登録日 | ||||||||||
| 日付 | 2009-01-09 | |||||||||
| 書誌情報 |
PHYSICAL REVIEW B 巻 70, 号 20, p. 205431-1-205431-7, 発行日 2004-01-01 |
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| ISSN | ||||||||||
| 収録物識別子タイプ | ISSN | |||||||||
| 収録物識別子 | 1098-0121 | |||||||||
| Abstract | ||||||||||
| 内容記述タイプ | Other | |||||||||
| 内容記述 | The interlayer binding energy of graphite is obtained by a semiempirical method in which ab initio calculations based on the density functional theory (DFT) are supplemented with an empirical van der Waals (vdW) interaction. The local density approximation (LDA) and generalized gradient approximation (GGA) are used in the DFT calculations, and the damping (or interpolation) function used to combine these DFT results with an empirical vdW interaction is fitted to the observed interlayer spacing and c-axis elastic constant. The interlayer binding energies calculated in the LDA and GGA are quite different, but the combined results are nearly the same, which may be a necessary condition and provide reinforcements for validating the method. The present results are also consistent with those obtained by the empirical method based on the Lennard-Jones potential, and both are in reasonable agreement with the recent experimental data. These results indicate that, in contrast to the prevailing belief, the LDA underestimates the interlayer binding energy of graphite. |
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| 出版者 | ||||||||||
| 出版者 | American Physical Society | |||||||||
| 権利 | ||||||||||
| 権利情報 | ©2004 The American Physical Society | |||||||||
| DOI | ||||||||||
| 関連タイプ | isIdenticalTo | |||||||||
| 識別子タイプ | DOI | |||||||||
| 関連識別子 | 10.1103/PhysRevB.70.205431 | |||||||||
| 著者版フラグ | ||||||||||
| 出版タイプ | VoR | |||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||
