American Chemical Society
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Three Dimensional Carbon-Nanotube Polymers

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journal contribution
posted on 2011-09-27, 00:00 authored by Zhisheng Zhao, Bo Xu, Li-Min Wang, Xiang-Feng Zhou, Julong He, Zhongyuan Liu, Hui-Tian Wang, Yongjun Tian
Eight fascinating sp2- and sp3-hybridized carbon allotropes have been uncovered using a newly developed ab initio particle-swarm optimization methodology for crystal structure prediction. These crystalline allotropes can be viewed respectively as three-dimensional (3D) polymers of (4,0), (5,0), (7,0), (8,0), (9,0), (3,3), (4,4), and (6,6) carbon nanotubes, termed 3D-(n, 0) or 3D-(n, n) carbons. The ground-state energy calculations show that the carbons all have lower energies than C60 fullerene, and some are energetically more stable than the van der Waals packing configurations of their nanotube parents. Owing to their unique configurations, they have distinctive electronic properties, high Young’s moduli, high tensile strength, ultrahigh hardness, good ductility, and low density, and may be potentially applied to a variety of needs.