Three-dimensional polymeric structures of single-wall carbon nanotubes

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	Three-dimensional polymeric structures of single-wall carbon nanotubes
	Lian, CS ; Wang, JT
刊名	JOURNAL OF CHEMICAL PHYSICS
	2014
卷号	140 期号:20
ISSN号	0021-9606
通讯作者	Wang, JT (reprint author), Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Inst Phys, Beijing 100190, Peoples R China.
中文摘要	We explore by ab initio calculations the possible crystalline phases of polymerized single-wall carbon nanotubes (P-SWNTs) and determine their structural, elastic, and electronic properties. Based on direct cross-linking and intertube sliding-assisted cross-linking mechanisms, we have identified a series of stable three-dimensional polymeric structures for the zigzag nanotubes up to (10,0). Among proposed P-SWNT phases, the structures with favorable diamond-like sp(3) intertube bonding configuration and small tube cross-section distortion are found to be the most energetically stable ones. These polymeric crystalline phases exhibit high bulk and shear moduli superior to SWNT bundles, and show metallic or semiconducting properties depending on the diameter of constituent tubes. We also propose by hydrostatic pressure simulations that the intertube sliding between van der Waals bonded nanotubes may be an effective route to promote the polymerization of SWNTs under pressure. (C) 2014 AIP Publishing LLC.
资助信息	National Natural Science Foundation of China [11274356]; Ministry of Environmental Protection of China [200909086, 201109037]
语种	英语
公开日期	2015-04-14
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/59178]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Lian, CS,Wang, JT. Three-dimensional polymeric structures of single-wall carbon nanotubes[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(20).
APA	Lian, CS,&Wang, JT.(2014).Three-dimensional polymeric structures of single-wall carbon nanotubes.JOURNAL OF CHEMICAL PHYSICS,140(20).
MLA	Lian, CS,et al."Three-dimensional polymeric structures of single-wall carbon nanotubes".JOURNAL OF CHEMICAL PHYSICS 140.20(2014).