Chemical Laboratory, CSIR-Central Leather Research Institute, Adyar, Chennai, India.
J Phys Chem A. 2011 Nov 17;115(45):12841-51. doi: 10.1021/jp203984z. Epub 2011 Aug 11.
The structure and stability of quasi one-dimensional (1D) ice nanotubes (INTs) have been investigated using Density Functional Theory (DFT) based Becke's three parameter Lee-Yang-Parr exchange and correlation functional (B3LYP) method employing various basis sets. Four different INTs, namely, (4,0)-INT, (5,0)-INT, (6,0)-INT, and (8,0)-INT with different lengths have been considered in this study. The calculated stabilization energies (SEs) illustrate that the stability of INT is proportional to its length and diameter. Further, the encapsulation of various gas molecules (CO(2), N(2)O, CO, N(2), and H(2)) inside the INTs has also been investigated. The calculated SEs of different endohedral complexes reveal that all these gas molecules are stable inside the tubes. The Bader's theory of atoms in molecule (AIM) has been used to characterize intra- and inter-ring H-bonding interactions. The electron density topological parameters derived from AIM theory brings out the difference between the intra- and inter-ring H-bonds of INTs.
采用基于密度泛函理论（DFT）的 Becke 的三参数 Lee-Yang-Parr 交换关联函数（B3LYP）方法，利用不同的基组，研究了准一维（1D）冰纳米管（INT）的结构和稳定性。本研究考虑了四种不同长度的 INT，分别为（4,0）-INT、（5,0）-INT、（6,0）-INT 和（8,0）-INT。计算得到的稳定能（SE）表明，INT 的稳定性与其长度和直径成正比。此外，还研究了各种气体分子（CO(2)、N(2)O、CO、N(2)和 H(2))在 INT 内部的包裹情况。计算得到的不同笼内络合物的 SE 表明，这些气体分子在管内都是稳定的。利用分子中原子的 Bader 理论（AIM）来描述环内和环间氢键相互作用。AIM 理论导出的电子密度拓扑参数揭示了 INT 中环内和环间氢键的区别。
