Beilstein J. Org. Chem.2024,20, 92–100, doi:10.3762/bjoc.20.10
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.
Keywords: DFT; dimerization; fullerene; molecular dynamics; peapods; Introduction
Transmission
-TEM images and movies will provide us a deeper understanding of fullerene coalescence processes in peapods.
Computational Methods
The Amsterdam Density Functional (ADF) code [21][22] was used for the electronic structure calculations and to optimize reactants, products, intermediates and transition
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Graphical Abstract
Scheme 1:
Proposed radical cation mechanism for the dimerization of two C60 cages inside a metallic carbon na...