The main goal of this paper is to study the oxygen adsorption on the Zr(000
1) surface using first-principles total-energy calculations based on densit
y-functional theory. We present preliminary results which concern the atomi
c oxygen adsorption on the Zr(0001) surface. We first report a static study
where we calculate the atomic structure and adsorption energy for oxygen o
ccupying various surface and subsurface sites at three different coverages:
Theta = 1/4, 1/2, and 1 ML. We find that oxygen atoms are preferentially a
dsorbed into the octahedral holes between the 2nd and 3rd metallic layers.
We secondly perform ab initio molecular dynamics calculations for the Zr(00
01) - (3 x 3)- O system to show how the oxygen can penetrate through the su
rface and how it finally reaches its equilibrium position, trapped between
the Ist and 2nd zirconium layers.