Multiple‐band theory of dynamics for interacting adsorbates coupled to phonons. II. Single adsorbate dynamics

The dynamics of an adsorbate described by a two‐band generalization of the small‐polaron model [J. Chem. Phys. 95, 8599 (1991)] are investigated. Lattice induced mixing of the bands can result in the adsorbates becoming self‐trapped at one end of an adsorption site or the other. Tunneling between adjacent sites can either preserve or change the end of the site in which the adsorbate resides. The associated rates have very different temperature and mass dependences, and contribute to the overall diffusion in very different ways. The observed equilibrium and transport properties of the H/W(110) system can be consistently explained within our model.

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