Chemical Laboratory, Council of Scientific and Industrial Research, Central Leather Research Institute, Adyar, Chennai, India.
J Phys Chem A. 2011 Oct 27;115(42):11723-33. doi: 10.1021/jp203421v. Epub 2011 Sep 29.
The density functional theory (DFT)-based Becke's three parameter hybrid exchange functional and Lee-Yang-Parr correlation functional (B3LYP) calculations and Born-Oppenheimer molecular dynamics (BOMD) simulations have been performed to understand the stability of different anions inside fullerenes of various sizes. As expected, the stability of anion inside the fullerene depends on its size as well as on the size of the fullerene. Results show that the encapsulation of anions in larger fullerenes (smaller fullerene) is energetically favorable (not favorable). The minimum size of the fullerene required to encapsulate F(-) is equal to C(32). It is found from the results that C(60) can accommodate F(-), Cl(-), Br(-), OH(-), and CN(-). The electron density topology analysis using atoms in molecule (AIM) approach vividly delineates the interaction between fullerene and anion. Although F(-)@C(30) is energetically not favorable, the BOMD results reveal that the anion fluctuates around the center of the cage. The anion does not exhibit any tendency to escape from the cage.
基于密度泛函理论（DFT）的 Becke 的三参数混合交换函数和 Lee-Yang-Parr 相关函数（B3LYP）计算和 Born-Oppenheimer 分子动力学（BOMD）模拟已被用于理解不同尺寸富勒烯内部阴离子的稳定性。正如预期的那样，阴离子在富勒烯内部的稳定性取决于其尺寸以及富勒烯的尺寸。结果表明，阴离子在较大富勒烯（较小富勒烯）中的包封在能量上是有利的（不利的）。包封 F(-)所需的最小富勒烯尺寸等于 C(32)。结果表明，C(60)可以容纳 F(-)、Cl(-)、Br(-)、OH(-) 和 CN(-)。使用分子中的原子（AIM）方法的电子密度拓扑分析生动地描绘了富勒烯和阴离子之间的相互作用。尽管 F(-)@C(30)在能量上是不利的，但 BOMD 结果表明阴离子在笼的中心周围波动。阴离子没有表现出任何逃离笼子的趋势。
