The Chemisorbed State of Hydrogen on a Metal Surface Studied via Quantum Path Integral Molecular Dynamics Simulations

Abstract

The states of hydrogen and tritium chemisorbed on a Ni(100) surface are investigated, at various temperatures, using quantum path- integral molecular dynamics simulations. Following a brief description of the method we present results which demonstrate clearly the quantum nature of adsorbed hydrogen, and it’s isotopes, at all temperatures.