A theoretical study on the geometrical features of finite-length carbon nanotubes capped with fullerene hemisphere

Takashi Yumura, Kaori Hirahara, Shunji Bandow, Kazunari Yoshizawa, Sumio Iijima

研究成果: Contribution to journalArticle査読

51 被引用数 (Scopus)

抄録

The structures of the finite-length (5,5) and (9,0) carbon nanotubes capped with fullerene hemisphere are analyzed by quantum chemical calculations at the B3LYP DFT level of theory. DFT calculations demonstrate that the geometries of the armchair tubes depend on the number of cyclic cis-polyene chains lined up along the tube axis, whereas the zigzag tubes consist of Kekulé-type networks in the cylinder, the geometries being independent of the number of component cyclic trans-polyene chains.

本文言語英語
ページ(範囲)38-43
ページ数6
ジャーナルChemical Physics Letters
386
1-3
DOI
出版ステータス出版済み - 3 1 2004

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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