Computations of model narrow nanotubes closed by fragments of smaller fullerenes and quasi-fullerenes

Zdeněk Slanina; Filip Uhlík; Ludwik Adamowicz

doi:10.1016/S1093-3263(03)00121-9

Computations of model narrow nanotubes closed by fragments of smaller fullerenes and quasi-fullerenes

Zdeněk Slanina, Filip Uhlík, Ludwik Adamowicz

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

21 Scopus citations

Abstract

New type of carbon nanotubes - narrow nanotubes - has recently been observed with diameters of 4-5Å. It has been postulated that the narrow nanotubes are closed by fullerene fragments of C₂₀ and C₃₆. This paper presents computational results on related model nanotubes with stoichiometries such as C₈₀, C₈₄, C₉₆, C₁₀₈, or C₁₂₀. The computations were carried out at the PM3, AM1, SAM1, HF/3-21G, HF/4-31G, and B3LYP/6-31G* levels. Two C₃₆ fullerenes were considered, D_6h and D_2d. At the PM3 level and with the C₈₄ nanotube stoichiometry, the D_2d cage closure gave a lower energy (by 185kcal/mol and a diameter of 5.42Å). There is another possible candidate, a C₃₂ cage with D_4d symmetry (two four-membered rings). At the PM3 level and with the C₉₆ nanotube stoichiometry, the D_4d closure (with a diameter of 5.43Å) had energy lower by 210kcal/mol than that of the D_6h nanotube closure. On the other hand, four-membered rings should not play a significant role for narrow nanotubes with a diameter of 4Å, where the dodecahedron-related closure should be exclusive. Still narrower nanotubes are briefly discussed.

Original language	English (US)
Pages (from-to)	517-522
Number of pages	6
Journal	Journal of Molecular Graphics and Modelling
Volume	21
Issue number	6
DOIs	https://doi.org/10.1016/S1093-3263(03)00121-9
State	Published - Jun 2003

Keywords

C
C
Four-membered rings
Narrow nanotubes
Smaller fullerenes

ASJC Scopus subject areas

Spectroscopy
Physical and Theoretical Chemistry
Computer Graphics and Computer-Aided Design
Materials Chemistry

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10.1016/S1093-3263(03)00121-9

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@article{6ebef9e86f63457888b2b71c4ede6f01,

title = "Computations of model narrow nanotubes closed by fragments of smaller fullerenes and quasi-fullerenes",

abstract = "New type of carbon nanotubes - narrow nanotubes - has recently been observed with diameters of 4-5{\AA}. It has been postulated that the narrow nanotubes are closed by fullerene fragments of C20 and C36. This paper presents computational results on related model nanotubes with stoichiometries such as C80, C84, C96, C108, or C120. The computations were carried out at the PM3, AM1, SAM1, HF/3-21G, HF/4-31G, and B3LYP/6-31G* levels. Two C36 fullerenes were considered, D6h and D2d. At the PM3 level and with the C84 nanotube stoichiometry, the D2d cage closure gave a lower energy (by 185kcal/mol and a diameter of 5.42{\AA}). There is another possible candidate, a C32 cage with D4d symmetry (two four-membered rings). At the PM3 level and with the C96 nanotube stoichiometry, the D4d closure (with a diameter of 5.43{\AA}) had energy lower by 210kcal/mol than that of the D6h nanotube closure. On the other hand, four-membered rings should not play a significant role for narrow nanotubes with a diameter of 4{\AA}, where the dodecahedron-related closure should be exclusive. Still narrower nanotubes are briefly discussed.",

keywords = "C, C, Four-membered rings, Narrow nanotubes, Smaller fullerenes",

author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Ludwik Adamowicz",

note = "Funding Information: The reported research has been supported by the National Science Council, Taiwan, Republic of China and by the Japan Society for the Promotion of Science. The authors also would like to thank the National Center for High-Performance Computing in Hsinchu, the Computing Center of Academia Sinica, Taiwan, Republic of China, and the Supercomputer Centers of Charles University, Prague, and Masaryk University, Brno, for computer time. Last but not least, the constructive comments from referees are highly appreciated, too.",

year = "2003",

month = jun,

doi = "10.1016/S1093-3263(03)00121-9",

language = "English (US)",

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T1 - Computations of model narrow nanotubes closed by fragments of smaller fullerenes and quasi-fullerenes

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Adamowicz, Ludwik

N1 - Funding Information: The reported research has been supported by the National Science Council, Taiwan, Republic of China and by the Japan Society for the Promotion of Science. The authors also would like to thank the National Center for High-Performance Computing in Hsinchu, the Computing Center of Academia Sinica, Taiwan, Republic of China, and the Supercomputer Centers of Charles University, Prague, and Masaryk University, Brno, for computer time. Last but not least, the constructive comments from referees are highly appreciated, too.

PY - 2003/6

Y1 - 2003/6

N2 - New type of carbon nanotubes - narrow nanotubes - has recently been observed with diameters of 4-5Å. It has been postulated that the narrow nanotubes are closed by fullerene fragments of C20 and C36. This paper presents computational results on related model nanotubes with stoichiometries such as C80, C84, C96, C108, or C120. The computations were carried out at the PM3, AM1, SAM1, HF/3-21G, HF/4-31G, and B3LYP/6-31G* levels. Two C36 fullerenes were considered, D6h and D2d. At the PM3 level and with the C84 nanotube stoichiometry, the D2d cage closure gave a lower energy (by 185kcal/mol and a diameter of 5.42Å). There is another possible candidate, a C32 cage with D4d symmetry (two four-membered rings). At the PM3 level and with the C96 nanotube stoichiometry, the D4d closure (with a diameter of 5.43Å) had energy lower by 210kcal/mol than that of the D6h nanotube closure. On the other hand, four-membered rings should not play a significant role for narrow nanotubes with a diameter of 4Å, where the dodecahedron-related closure should be exclusive. Still narrower nanotubes are briefly discussed.

AB - New type of carbon nanotubes - narrow nanotubes - has recently been observed with diameters of 4-5Å. It has been postulated that the narrow nanotubes are closed by fullerene fragments of C20 and C36. This paper presents computational results on related model nanotubes with stoichiometries such as C80, C84, C96, C108, or C120. The computations were carried out at the PM3, AM1, SAM1, HF/3-21G, HF/4-31G, and B3LYP/6-31G* levels. Two C36 fullerenes were considered, D6h and D2d. At the PM3 level and with the C84 nanotube stoichiometry, the D2d cage closure gave a lower energy (by 185kcal/mol and a diameter of 5.42Å). There is another possible candidate, a C32 cage with D4d symmetry (two four-membered rings). At the PM3 level and with the C96 nanotube stoichiometry, the D4d closure (with a diameter of 5.43Å) had energy lower by 210kcal/mol than that of the D6h nanotube closure. On the other hand, four-membered rings should not play a significant role for narrow nanotubes with a diameter of 4Å, where the dodecahedron-related closure should be exclusive. Still narrower nanotubes are briefly discussed.

KW - C

KW - Four-membered rings

KW - Narrow nanotubes

KW - Smaller fullerenes

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JF - Journal of Molecular Graphics and Modelling

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ER -

Computations of model narrow nanotubes closed by fragments of smaller fullerenes and quasi-fullerenes

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