C60+C60 molecular bonding revisited and expanded

TL;DR

This study extensively revises the known bonding schemes of C60 fullerenes, identifying 41 dimers through advanced quantum chemical calculations and molecular dynamics, including magnetic and novel bonding configurations.

Contribution

It significantly expands the known diversity of C60 dimer structures using a combination of DFT, molecular dynamics, and geometric analysis, including spin-polarized states.

Findings

Expanded the number of known C60 dimers from 12 to 41.

Discovered 12 new bonding schemes with magnetic ground states.

Utilized high-energy molecular dynamics to identify novel bonding configurations.

Abstract

Several dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand significantly the number of known dimers from 12 to 41. Many of the novel bonding schemes were found by analyzing more than 2 nanoseconds of high energy molecular dynamics semiempirical trajectories with AutoMeKin, a methodology previously used to compute the reactivity of much smaller molecules. For completeness, this was supplemented by structures built by different geometric considerations. Also, spin-polarization was explicitly considered yielding 12 new bonding schemes with magnetic ground states. The results are comprehensively analyzed and discussed in the context of yet to be explained 3D fullerene structures and recent fullerene 2D systems.