Electron-beam-promoted fullerene dimerization in nanotubes: insights from DFT computations
Abstract
Fullerene dimerization inside a peapod is analyzed at DFT level by characterizing the stationary points and deriving the energy profile of the initial and reversible process named phase 1. We find that the barriers for the radical cation mechanism are significantly lower than those found for the neutral pathway. The peapod is mainly providing one-dimensional confinement for the reaction to take place in a more efficient way. Car–Parrinello metadynamics simulations provide hints on structures for the initial steps of the irreversible phase 2 where bond formation and breaking lead to important structural reorganizations within the coalescence process.
Beilstein J. Org. Chem. 2024, 20, 92–100. doi:10.3762/bjoc.20.10
Source: Beilstein Journal of Organic Chemistry - Category: Chemistry Authors: Beilstein Journal of Organic Chemistry - Syndicated Feeds Tags: DFT dimerization fullerene molecular dynamics peapods Full Research Paper Source Type: research