Modifying the Fullerene Surface Using Endohedral Noble Gas Atoms: Density Functional Theory Based Molecular Dynamics Study of C70O3

Carole Morrison, Andrzej Bil

Research output: Contribution to journalArticlepeer-review

Abstract

We have performed a series of ab initio molecular orbital and molecular dynamics calculations to ascertain the influence of an endohedral noble gas atom on the reactivity of the surface of the model system C70O3. Our simulations show that the minimum energy pathways for the ozone ring-opening reaction are influenced by the presence of the endohedral atom. The effect is isomer dependent, with the enthalpy of the reaction increasing for a,b-C70O3 and decreasing for e,e-C70O3 when doped with the heavy noble gas atoms Xe and Rn.

Original languageEnglish
Pages (from-to)3413-3419
JournalThe Journal of Physical Chemistry A
Volume116
Issue number13
DOIs
Publication statusPublished - 5 Apr 2012

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