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• W2324792405 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." @default.
• W2324792405 created "2016-06-24" @default.
• W2324792405 creator A5060995942 @default.
• W2324792405 creator A5064204556 @default.
• W2324792405 date "2012-03-26" @default.
• W2324792405 modified "2023-09-26" @default.
• W2324792405 title "Modifying the Fullerene Surface Using Endohedral Noble Gas Atoms: Density Functional Theory Based Molecular Dynamics Study of C70O3" @default.
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• W2324792405 doi "https://doi.org/10.1021/jp210529y" @default.
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• W2324792405 hasPublicationYear "2012" @default.
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