The role of orbital interactions in determining the interlayer spacing in graphite slabs

Kazunari Yoshizawa, T. Yumura, T. Yamabe, S. Bandow

研究成果: ジャーナルへの寄稿記事

32 引用 (Scopus)

抄録

The orbital interaction between the sheets of graphite slabs, in which small numbers of sheets (n) are stacked in the ABAB fashion, is theoretically analyzed. We predict from the nodal properties in the interlayer orbital interaction that the spacing between the graphite sheets should be large (small) when n is even (odd). Results from density functional theory calculations with gradient corrections are in good agreement with this theoretical prediction, optimized interlayer spacings show oscillatory behavior as a function of n. The interlayer spacing is predicted to be 3.58 and 3.30 Å when n is 2 and 3, respectively. The spacing in the double-layer slab is surprisingly large in comparison with the value of 3.35 Å observed in natural graphite. The significant features of the interlayer spacing in the graphite slabs are discussed in detail, with an emphasis on the aspect of frontier orbital ideas and orbital symmetry concepts.

元の言語英語
ページ(範囲)11871-11875
ページ数5
ジャーナルJournal of the American Chemical Society
122
発行部数48
DOI
出版物ステータス出版済み - 12 6 2000
外部発表Yes

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Density functional theory

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

これを引用

The role of orbital interactions in determining the interlayer spacing in graphite slabs. / Yoshizawa, Kazunari; Yumura, T.; Yamabe, T.; Bandow, S.

:: Journal of the American Chemical Society, 巻 122, 番号 48, 06.12.2000, p. 11871-11875.

研究成果: ジャーナルへの寄稿記事

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abstract = "The orbital interaction between the sheets of graphite slabs, in which small numbers of sheets (n) are stacked in the ABAB fashion, is theoretically analyzed. We predict from the nodal properties in the interlayer orbital interaction that the spacing between the graphite sheets should be large (small) when n is even (odd). Results from density functional theory calculations with gradient corrections are in good agreement with this theoretical prediction, optimized interlayer spacings show oscillatory behavior as a function of n. The interlayer spacing is predicted to be 3.58 and 3.30 {\AA} when n is 2 and 3, respectively. The spacing in the double-layer slab is surprisingly large in comparison with the value of 3.35 {\AA} observed in natural graphite. The significant features of the interlayer spacing in the graphite slabs are discussed in detail, with an emphasis on the aspect of frontier orbital ideas and orbital symmetry concepts.",
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