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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Density functional theory studies on ice nanotubes
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Density functional theory studies on ice nanotubes

机译：冰纳米管的密度泛函理论研究

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摘要

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_2O, 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.
机译：已使用基于密度泛函理论（DFT）的Becke基于各种参数集的三参数Lee-Yang-Parr交换和相关函数（B3LYP）方法研究了准一维（1D）冰纳米管（INTs）的结构和稳定性。本研究考虑了四种不同长度的INT，即（4,0）-INT，（5,0）-INT，（6,0）-INT和（8,0）-INT。计算得出的稳定能（SEs）表明，INT的稳定性与其长度和直径成正比。此外，还研究了在INT内部封装各种气体分子（CO_2，N_2O，CO，N_2和H_2）的过程。计算得出的不同内面复合物的SE值表明，所有这些气体分子在试管内都是稳定的。 Bader分子中原子理论（AIM）已用于表征环内和环之间的H键相互作用。从AIM理论推导的电子密度拓扑参数揭示了INT的环内和环间H键之间的差异。

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