title: DFT study of ionic peapod structures from single-walled carbon nanotubes and Lindqvist tungstates.
abstract: DFT investigations have been carried out on encapsulation of Lindqvist-type W(6)O(19)(2-) anion inside hydrogenated (n,n) armchair single-walled carbon nanotubes (h-CNTs) with n = 8, 9, 10 to understand the confinement effect of the CNTs on the rotation of W(6)O(19)(2-). The energy-decomposition analysis (EDA) of interaction between W(6)O(19)(2-) and CNTs shows that with the increase of confinement effect from n = 8, 9, to 10, the destabilizing ΔE(Pauli) plays a more important role in the relative orientation of W(6)O(19)(2-) inside CNTs. For W(6)O(19)(2-)@(9,9) h-CNT, the most stable orientation appears at the y/z angle 45°/36°. The confinement effect reduces significantly the energy gap of W(6)O(19)(2-)@(n,n) h-CNT (n = 8, 9, 10) compared with free W(6)O(19)(2-). Electron transfer from the W(6)O(19)(2-) to CNT is observed.
authors.affiliation: State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, P R China.
authors.forename: Wei
authors.initials: W
authors.lastname: Guan
authors.forename: Zhijian
authors.initials: Z
authors.lastname: Wu
authors.forename: Zhongmin
authors.initials: Z
authors.lastname: Su
mesh_terms: D008956:Models, Chemical; D037742:Nanotubes, Carbon / Q000737:chemistry*; D017973:Tungsten Compounds / Q000737:chemistry*
chemical_list: D037742:Nanotubes, Carbon; D017973:Tungsten Compounds; C045951:tungstate