On the role of physisorption states in molecular scattering: A semi-local density-functional theory study on O2/Ag(111)

I. Goikoetxea, J. Meyer, J. I. Juaristi +2

We simulate the scattering of O${}_2$ from Ag(111) with classical dynamics simulations performed on a six-dimensional potential energy surface calculated within semi-local density-fu…