| Item type |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2010-10-29 |
| タイトル |
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タイトル |
Energetics of interlayer binding in graphite: The semiempirical approach revisited |
| 資源タイプ |
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資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
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資源タイプ |
journal article |
| 著者 |
Hasegawa, Masayuki
Nishidate, Kazume
Iyetomi, Hiroshi
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| 著者(機関) |
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値 |
Department of Materials Science and Engineering, Iwate University |
| 著者(機関) |
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値 |
Department of Electrical and Electronic Engineering, Iwate University |
| 著者(機関) |
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値 |
Department of Physics, Niigata University |
| 登録日 |
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日付 |
2010-10-29 |
| 書誌情報 |
Physical Review B
巻 76,
号 11,
p. 115424-1-115424-8,
発行日 2007-09-18
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| ISSN |
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収録物識別子タイプ |
ISSN |
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収録物識別子 |
1098-0121 |
| Abstract |
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内容記述タイプ |
Other |
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内容記述 |
We have developed a semiempirical method to obtain interlayer binding energy of graphite in the previous work [M. Hasegawa and K. Nishidate, Phys. Rev. B 70, 205431 (2004)]. In the present paper, we revisit this approach and develop an improved method, in which ab initio calculations based on the density functional theory (DFT) are also corrected through an empirical atom-atom van der Waals (vdW) interaction. The local density approximation (LDA) and generalized gradient approximation (GGA) are used in the DFT calculations. The parametrized damping function introduced to modify the asymptotic atom-atom vdW interaction is more flexible than the previous ones and covers a wider range of possibility in correcting for the approximate DFT calculations. The damping function is determined empirically by imposing the condition that the experimental interlayer spacing, in-plane lattice constant, and c-axis elastic constant are reproduced. We also require consistency between the LDA- and GGA-based methods (LDA+vdW, GGA+vdW) as the theoretically motivated necessary condition. The interlayer binding energy obtained by this method is 60.4 meV/atom at T=0 K. The result of ∼54 meV/atom at room temperature corrected by the thermal effect is consistent with the most recent experiment, 52±5 eV/atom [R. Zacharia et al., Phys. Rev. B 69, 155406 (2004)]. The atom-atom vdW interaction obtained by the present semiempirical method favorably corrects for the overbinding and underbinding nature of the LDA and GGA, respectively, in the in-plane energetics of graphite. That interaction also provides a useful starting point for the studies of energetics of other graphitic systems such as fullerenes and carbon nanotubes. |
| 出版者 |
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出版者 |
American Physical Society |
| 権利 |
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権利情報 |
(c) 2007 The American Physical Society |
| DOI |
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関連タイプ |
isIdenticalTo |
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識別子タイプ |
DOI |
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関連識別子 |
10.1103/PhysRevB.76.115424 |
| 著者版フラグ |
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出版タイプ |
VoR |
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出版タイプResource |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
prb-v76i11p115424.pdf (196.7 kB)
