Energy transfers in a weakly coupled gas-surface system: The scattering of CO from MgO(001)

SURFACE SCIENCE

卷:706

Article

Toepfer, Kai¹  Fuechsel, Gernot¹  Tremblay, Jean Christophe² 

[1] Free Univ Berlin, Inst Chem & Biochem, Arnimallee 22, D-14195 Berlin, Germany

[2] Univ Lorraine, Lab Phys & Chim Theor, CNRS, UMR 7019, 1 Bd Arago, F-57070 Metz, France

关键词: Diatom-surface scattering;    Ionic surfaces;    Force field;    Molecular dynamics;   

DOI  :  10.1016/j.susc.2020.121767

来源: Elsevier

【 摘 要 】

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.

【 授权许可】

Free