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- [49] CAPS AND LABELSJAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION, 1981, 246 (21): : 2432 - 2432WALTER, CW
- [50] Conics and capsJournal of Geometry, 2011, 100 (1-2) : 15 - 28Barwick S.G.Jackson W.-A.Quinn C.T.
Modeling Nanotube Caps: The Relationship Between Fullerenes and Caps
被引：7
|作者：
Melle-Franco, Manuel
[1
]
Brinkmann, Gunnar
[2
]
Zerbetto, Francesco
[3
]
机构：
[1] Univ Minho, Dept Informat, Ctr ALGORITMI, P-4710057 Braga, Portugal
[2] Univ Ghent, Appl Math & Comp Sci, B-9000 Ghent, Belgium
[3] Univ Bologna, Dipartimento Chim G Ciamician, I-40126 Bologna, Italy
来源：
关键词：
CARBON NANOTUBES;
FIELD-EMISSION;
C-80;
C-60;
DFT;
D O I：
10.1021/acs.jpca.5b09244
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ;
081704 ;
摘要：
We present a novel method to calculate energies of nanotube caps with different levels of accuracy and a comprehensive study of its application to the IPR caps of the (10,0) carbon nanotube. The two most stable caps for (10,0) have 42 atoms, an energy of 8.7 eV, and correspond to sections of the third most abundant fullerene, C-84. These caps are isoenergetic with a chemically unstable cap with 40 carbon atoms related to a C-80 isomer that is also chemically unstable. Energies for the other caps are between 9.3 and 10 eV. A method to calculate cap energetics with fullerenes with an error less than 3% is also presented.
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页码：12839 / 12844
页数：6
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