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In this work high-dimensional (21D) quantum dynamics calculations onmode-specific surface scattering of a carbon monoxide molecule on a copper(100) surface with lattice effects of a five-atom surface cell are performedthrough the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH)method. We employ a surface model in which five surface atoms near the impactsite are treated as fully flexible quantum particles while all other moredistant atoms are kept at fixed locations. To efficiently perform the 21DML-MCTDH wavepacket propagation, the potential energy surface is transferred tocanonical polyadic decomposition form with the aid of a Monte Carlo basedmethod. Excitation-specific sticking probabilities of CO on Cu(100) arecomputed and lattice effects caused by the flexible surface atoms aredemonstrated by comparison with sticking probabilities computed for a rigidsurface. The dependence of the sticking probability of the initial state of thesystem is studied, and it is found that the sticking probability is reduced,when the surface atom on the impact site is initially vibrationally excited.

High-dimensional Quantum Dynamics Study on Excitation-Specific Surface Scattering including Lattice Effects of a Five-Atoms Surface Cell