Studies on the encapsulation of various anions in different fullerenes using density functional theory calculations and born–oppenheimer molecular dynamics simulation

Abstract

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 C₃₂. It is found from the results that C₆₀ 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–@C₃₀ 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.