On the applicability of cluster models to study the chemical reactivity of carbon nanotubes

Abstract

We have performed a comparative study on the reactivity of metallic and semiconducting nanotubes using infinite and finite models. Infinite models were created using periodic boundary conditions while finite ones were constructed by means of hydrogen terminated nanotubes sections. Cluster models systematically underestimate the reactivity of metallic single… (More)
DOI: 10.1002/jcc.21821

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