基于密度泛函理论的单壁碳纳米管和 Lindqvist 钨酸盐离子豆荚结构的研究。
DFT study of ionic peapod structures from single-walled carbon nanotubes and Lindqvist tungstates.
机构信息
State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, P R China.
出版信息
Dalton Trans. 2012 Mar 7;41(9):2798-803. doi: 10.1039/c2dt12068b. Epub 2012 Jan 20.
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.
采用密度泛函理论（DFT）方法研究了 Lindqvist 型 W(6)O(19)(2-)阴离子在氢化（n，n）扶手椅型单壁碳纳米管（h-CNTs）内的封装，n = 8、9、10，以了解 CNT 对 W(6)O(19)(2-)旋转的限制作用。W(6)O(19)(2-)与 CNT 之间相互作用的能量分解分析（EDA）表明，随着限制效应从 n = 8、9 增加到 10，破坏ΔE(Pauli)在 W(6)O(19)(2-)在 CNT 内的相对取向中起着更重要的作用。对于 W(6)O(19)(2-)@(9,9) h-CNT，最稳定的取向出现在 y/z 角 45°/36°。与游离的 W(6)O(19)(2-)相比，封装效应显著降低了 W(6)O(19)(2-)@(n,n) h-CNT（n = 8、9、10）的能隙。观察到从 W(6)O(19)(2-)到 CNT 的电子转移。
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