title: Compressed carbon nanotubes: a family of new multifunctional carbon allotropes.
abstract: The exploration of novel functional carbon polymorphs is an enduring topic of scientific investigations. In this paper, we present simulations demonstrating metastable carbon phases as the result of pressure induced carbon nanotube polymerization. The configuration, bonding, electronic, and mechanical characteristics of carbon polymers strongly depend on the imposed hydrostatic/non-hydrostatic pressure, as well as on the geometry of the raw carbon nanotubes including diameter, chirality, stacking manner, and wall number. Especially, transition processes under hydrostatic/non-hydrostatic pressure are investigated, revealing unexpectedly low transition barriers and demonstrating sp(2)→sp(3) bonding changes as well as peculiar oscillations of electronic property (e.g., semiconducting→metallic→semiconducting transitions). These polymerized nanotubes show versatile and superior physical properties, such as superhardness, high tensile strength and ductility, and tunable electronic properties (semiconducting or metallic).
authors: State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China.
authors: Meng
authors: M
authors: Hu
authors: Zhisheng
authors: Z
authors: Zhao
authors: Fei
authors: F
authors: Tian
authors: Artem R
authors: AR
authors: Oganov
authors: Qianqian
authors: Q
authors: Wang
authors: Mei
authors: M
authors: Xiong
authors: Changzeng
authors: C
authors: Fan
authors: Bin
authors: B
authors: Wen
authors: Julong
authors: J
authors: He
authors: Dongli
authors: D
authors: Yu
authors: Hui-Tian
authors: HT
authors: Wang
authors: Bo
authors: B
authors: Xu
authors: Yongjun
authors: Y
authors: Tian
mesh_terms: D002244:Carbon / Q000737:chemistry*; D004583:Electrons; D006874:Hydrostatic Pressure; D037742:Nanotubes, Carbon / Q000737:chemistry*; D011789:Quantum Theory; D013237:Stereoisomerism
chemical_list: D037742:Nanotubes, Carbon; D002244:Carbon