DFT study of ionic peapod structures from single-walled carbon nanotubes and Lindqvist tungstates.

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.