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

作者：Bil Andrzej^*; Morrison Carole A

来源：Journal of Physical Chemistry A, 2012, 116(13): 3413-3419.

DOI：10.1021/jp210529y

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.

• 出版日期2012-4-5