Modifying the fullerene surface using endohedral noble gas atoms: Density functional theory based molecular dynamics study of C _(70)O _3

Bil A.; Morrison C.A.

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Modifying the fullerene surface using endohedral noble gas atoms: Density functional theory based molecular dynamics study of C _(70)O _3

机译：使用内表面稀有气体原子修饰富勒烯表面：基于密度泛函理论的C _（70）O _3分子动力学研究

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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.

机译：我们已经进行了一系列从头算的分子轨道和分子动力学计算，以确定内表面惰性气体原子对模型系统C _（70）O _3的反应性的影响。我们的模拟表明，臭氧内环开环反应的最小能量途径受内面原子的存在影响。效果取决于异构体，当掺杂重的稀有气体原子Xe和Rn时，反应焓对于a，b-C _（70）O _3增大而对于e，e-C _（70）O _3减小。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2012年第13期|共7页
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Bil A.; Morrison C.A.;
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1. Modifying the fullerene surface using endohedral noble gas atoms: Density functional theory based molecular dynamics study of C _(70)O _3 [J] . Bil A., Morrison C.A. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2012,第13期

机译：使用内表面稀有气体原子修饰富勒烯表面：基于密度泛函理论的C _（70）O _3分子动力学研究
2. Noble gas endohedral fullerenes, Ng@C_(60) (Ng=Ar, Kr): a particular benchmark for assessing the account of non-covalent interactions by density functional theory calculations [J] . Bogdan Frecus, Cristina M. Buta, Corneliu I. Oprea Theoretical chemistry accounts . 2016,第5期

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7. Modifying the Fullerene Surface Using Endohedral Noble Gas Atoms: Density Functional Theory Based Molecular Dynamics Study of C₇₀O₃ [O] . Morrison, Carole, Bil, Andrzej 2012

机译：使用内嵌贵金属气体原子修饰富勒烯表面：基于密度泛函理论的C _{70 O _{3 的分子动力学研究}}

Modifying the fullerene surface using endohedral noble gas atoms: Density functional theory based molecular dynamics study of C _(70)O _3

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