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After the discovery of the highly symmetric Buckminsterfullerene (BF), a major goal of the fullerene community has been to understand its formation mechanism. In the various mechanisms proposed in literature, BF forms by either a bottom-up only or a top-down only process. Here we present a comprehensive quantum mechanical molecular dynamics simulation study, that reports for the first time the observations...
Nonequilibrium quantum chemical molecular dynamics (QM/MDs) simulation of early stages in the nucleation process of carbon nanotubes from acetylene feedstock on an Fe38 cluster was performed based on the density-functional tight-binding (DFTB) potential. Representative chemical reactions were studied by complimentary static DFTB and density functional theory (DFT) calculations. Oligomerization and...
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