Theoretical study of noble gases diffraction from Ru(0001) using van der Waals DFT-based potentials

29th International Conference on Photonic, Electronic, and Atomic Collisions

Del Cueto, M.^1 ; Muzas, A.S.^1 ; Martín, F.^1,2 ; Díaz, C.^1

Departamento de Química, Universidad Autónoma de Madrid, Módulo 13, Cantoblanco, Madrid

28049, Spain^1

Insituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia), Cantoblanco, Madrid

28049, Spain^2

关键词: DFT-based;    Diffraction process;    Dispersion force;    Metal surfaces;    Ru(0001);    Scattering pattern;    Theoretical study;    Van der waals;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/635/3/032004/pdf
DOI  :  10.1088/1742-6596/635/3/032004

来源: IOP

【 摘 要 】

This study aims to analyze the role of van der Waals forces in the diffraction process of noble gases from a metal surface. We made use of different vdW implementations to rationalize the effect of dispersion forces on the corrugation of the system, the resulting scattering patterns and on the eventual diffraction results.