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

doi:10.1016/j.cplett.2003.12.123

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

Department of Fundamental Organic Chemistry

Research output: Contribution to journal › Article › peer-review

55 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	38-43
Number of pages	6
Journal	Chemical Physics Letters
Volume	386
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2003.12.123
Publication status	Published - Mar 1 2004

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2003.12.123

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

abstract = "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 Kekul{\'e}-type networks in the cylinder, the geometries being independent of the number of component cyclic trans-polyene chains.",

author = "Takashi Yumura and Kaori Hirahara and Shunji Bandow and Kazunari Yoshizawa and Sumio Iijima",

note = "Funding Information: This work has been supported by the 21st century COE program at Meijo University and jointly with MEXT (Ministry of Education, Culture, Sports, Science and Technology, Japan) and by the {\textquoteleft}Nanotechnology Support Project{\textquoteright} of MEXT. The support from the US office of Naval Research (for S.I. and K.H.), the Japan Society for the Promotion of Science (JSPS), the Murata Science Foundation, and Kyushu University P&P {\textquoteleft}Green Chemistry{\textquoteright} (for K.Y.), and the JSPS postdoctoral fellowship (for T.Y.) are gratefully acknowledged.",

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doi = "10.1016/j.cplett.2003.12.123",

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AU - Yumura, Takashi

AU - Hirahara, Kaori

AU - Bandow, Shunji

AU - Yoshizawa, Kazunari

AU - Iijima, Sumio

N1 - Funding Information: This work has been supported by the 21st century COE program at Meijo University and jointly with MEXT (Ministry of Education, Culture, Sports, Science and Technology, Japan) and by the ‘Nanotechnology Support Project’ of MEXT. The support from the US office of Naval Research (for S.I. and K.H.), the Japan Society for the Promotion of Science (JSPS), the Murata Science Foundation, and Kyushu University P&P ‘Green Chemistry’ (for K.Y.), and the JSPS postdoctoral fellowship (for T.Y.) are gratefully acknowledged.

PY - 2004/3/1

Y1 - 2004/3/1

N2 - 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.

AB - 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.

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JO - Chemical Physics Letters

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

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