Toward Understanding the Isomeric Stability of Fullerenes with Density Functional Theory and the Information-Theoretic Approach

Abstract

For a given size of one fullerene molecule, there could exist many different isomers and their energy landscape is remarkably complex. To have a better understanding of the nature and origin of their isomeric stability, as a continuation of our previous endeavors, we systematically dissect the molecular stability of four fullerene systems, C44, C48, C52, and C60, with a total of 2547 structures, using density functional theory and the information-theoretic approach. The total energy decomposition analysis is beneficial to understand the origin and nature of isomeric stability. Our results showcase that the electrostatic potential is the dominant factor contributing to the isomeric stability of these fullerenes, and other contributions such as steric and quantum effects play minor but indispensable roles. This study also finds that the origin of the isomeric stability of these species is due to the spatial delocalization of the electron density. Our work should provide novel insights into the isomeric stability of fullerene molecules, which have found tremendous applications in solar-energy studies and nanomaterial sciences.