Faculty of Chemistry, University of Wrocław, Poland.
J Phys Chem A. 2012 Apr 5;116(13):3413-9. doi: 10.1021/jp210529y. Epub 2012 Mar 26.
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 C(70)O(3). 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-C(70)O(3) and decreasing for e,e-C(70)O(3) when doped with the heavy noble gas atoms Xe and Rn.
我们进行了一系列的从头算分子轨道和分子动力学计算，以确定笼状惰性气体原子对模型体系 C(70)O(3)表面反应性的影响。我们的模拟表明，臭氧开环反应的最低能量途径受到笼内原子的存在的影响。这种影响与异构体有关，当用重惰性气体原子 Xe 和 Rn 掺杂时，a,b-C(70)O(3)的反应焓增加，而 e,e-C(70)O(3)的反应焓降低。
