title: Can trans-polyacetylene be formed on single-walled carbon-doped boron nitride nanotubes?
abstract: Recently, the grafting of polymer chains onto nanotubes has attracted increasing attention as it can potentially be used to enhance the solubility of nanotubes and in the development of novel nanotube-based devices. In this article, based on density functional theory (DFT) calculations, we report the formation of trans-polyacetylene on single-walled carbon-doped boron nitride nanotubes (BNNTs) through their adsorption of a series of C(2)H(2) molecules. The results show that, rather than through [2 + 2] cycloaddition, an individualmolecule would preferentially attach to a carbon-doped BNNT via "carbon attack" (i.e., a carbon in the C(2)H(2) attacks a site on the BNNT). The adsorption energy gradually decreases with increasing tube diameter. The free radical of the carbon-doped BNNT is almost completely transferred to the carbon atom at the end of the adsorbed C(2)H(2) molecule. When another C(2)H(2) molecule approaches the carbon-doped BNNT, it is most energetically favorable for this C(2)H(2) molecule to be adsorbed at the end of the previously adsorbed C(2)H(2) molecule, and so on with extra C(2)H(2) molecules, leading to the formation of polyacetylene on the nanotube. The spin of the whole system is always localized at the tip of the polyacetylene formed, which initiates the adsorption of the incoming species. The present results imply that carbon-doped BNNT is an effective "metal-free" initiator for the formation of polyacetylene.
authors.affiliation: Key Lab for Design & Synthesis of Functionalized Materials and Green Catalysis, School of Chemistry and Chemical Engineering, Harbin Normal University, Harbin 150025, People's Republic of China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Chen
authors.forename: Hong-xia
authors.initials: HX
authors.lastname: Wang
authors.forename: Jing-xiang
authors.initials: JX
authors.lastname: Zhao
authors.forename: Qing-hai
authors.initials: QH
authors.lastname: Cai
authors.forename: Xiao-guang
authors.initials: XG
authors.lastname: Wang
authors.forename: Xuan-zhang
authors.initials: XZ
authors.lastname: Wang
mesh_terms: D000327:Adsorption; D001896:Boron Compounds / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D037742:Nanotubes, Carbon / Q000737:chemistry*; D058105:Polymerization; D053279:Polyynes / Q000737:chemistry*
chemical_list: D001896:Boron Compounds; D037742:Nanotubes, Carbon; D053279:Polyynes; C017282:boron nitride