CAR-PARRINELLO SIMULATION OF NH3 ADSORBED ON THE MGO(100) SURFACE

The Car-Parrinello method has been applied the adsorption of ammonia o n regular (100) surfaces of solid magnesium oxide. One NH3 molecule wa s positioned on a surface consisting of three layers with four Mg and four O atoms in each. The samples were first subjected to simulated an nealing up to temperatures in the range of 50-300 K and then to a free molecular dynamics run covering time intervals of 2-3 ps. NH3 is phys isorbed on the surface. The N atom is bound to the Mg but not centered above it. The dynamics of the NH3 molecule are discussed in terms of three modes, a stochastic reorientation of the molecule around its fig ure axis, a nutation around an axis vertical to the figure axis, and t he N-H stretching modes. The calculation confirms recent inelastic neu tron scattering results, which indicate rotation-translation coupling and a low barrier to the rotational motion.