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Energy Transfers in a Weakly Coupled Gas-Surface System: The Scattering of CO from MgO(001)
Surface Science ( IF 1.9 ) Pub Date : 2021-04-01 , DOI: 10.1016/j.susc.2020.121767
Kai Töpfer , Gernot Füchsel , Jean Christophe Tremblay

Abstract This work reports on quasi-classical dynamics simulations of the non-reactive scattering of CO from a prototypical cubic ionic surface. We shed light on the role of the incidence energy, the initial ro-vibrational state of impinging CO, and the effect of surface atom motion on the scattering behaviour of the molecules. Our results rely on a novel high-dimensional potential energy surface, which is fitted using a modified reactive bond order force field to reproduce reference energy data obtained from periodic embedding density functional theory. The scattering process is found to be strongly influenced by the anisotropy of the potential for CO impinging either from the C-end or O-end of the molecule. The distinct scattering features are significant at low incidence energies when surface atom motion is included in the simulations. This suggests that modelling energy transfer to phonons is very important to describe the dynamics of such weakly interacting systems.

中文翻译:

弱耦合气-表系统中的能量转移:从 MgO(001) 散射 CO

摘要 这项工作报告了来自原型立方离子表面的 CO 非反应性散射的准经典动力学模拟。我们阐明了入射能量的作用、撞击 CO 的初始旋转振动状态以及表面原子运动对分子散射行为的影响。我们的结果依赖于一种新的高维势能表面,该表面使用改进的反应键序力场进行拟合,以重现从周期性嵌入密度泛函理论中获得的参考能量数据。发现散射过程受到从分子的 C 端或 O 端撞击的 CO 潜力的各向异性的强烈影响。当表面原子运动包含在模拟中时,不同的散射特征在低入射能量下是显着的。
更新日期:2021-04-01
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