MULTIDIMENSIONAL EFFECTS IN DISSOCIATIVE CHEMISORPTION - H-2 ON CU-SURFACE AND NI-SURFACES

[摘要] It is shown that, in order to describe and understand the trends found experimentally for the variation of the H-2 sticking probability with crystal face on Cu and Ni surfaces, the dynamics of all six molecular degrees of freedom must be included. The effective-medium theory is used to estimate the multidimensional interaction potential and the dynamics is studied using two- and six-dimensional quantum and classical simulations.

[关键词] METAL-SURFACES;DYNAMICS;ADSORPTION;HYDROGEN;CU(110);QUANTUM