TY - JOUR
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.
Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
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 - C
KW - Four-membered rings
KW - Narrow nanotubes
KW - Smaller fullerenes
UR - http://www.scopus.com/inward/record.url?scp=0037409210&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0037409210&partnerID=8YFLogxK
U2 - 10.1016/S1093-3263(03)00121-9
DO - 10.1016/S1093-3263(03)00121-9
M3 - Article
C2 - 12676238
AN - SCOPUS:0037409210
VL - 21
SP - 517
EP - 522
JO - Journal of Molecular Graphics and Modelling
JF - Journal of Molecular Graphics and Modelling
SN - 1093-3263
IS - 6
ER -