Ab initio study of charge doping effect on 1D polymerization of C60

TL;DR

This study uses first-principles calculations to explore how charge doping influences the polymerization process of C60 fullerene chains, revealing that increased doping reduces intermolecular distances and energy barriers.

Contribution

It provides a detailed ab initio analysis of charge doping effects on C60 polymerization, linking electronic structure changes to structural modifications.

Findings

Charge doping decreases equilibrium intermolecular distance.

Charge doping lowers the polymerization energy barrier.

Wavefunction analysis explains the charge-induced polymerization effect.

Abstract

We study the interplay between charge doping and intermolecular distance in the polymerization of C60 fullerene chains by means of density functional theory (DFT)-based first principle calculations. The potential energy surface analysis shows that both the equilibrium intermolecular distance of the unpolymerized system and the polymerization energy barrier are inversely proportional to the electron doping of the system. We analyze the origin of this charge-induced polymerization effect by studying the behavior of the system's wavefunctions around the Fermi level and the structural modifications of the molecules as a function of two variables: the distance between the centers of the molecules and the number of electrons added to the system.