Physics – Chemical Physics
Scientific paper
2009-08-24
J. Chem. Phys. 132, 024703 (2010)
Physics
Chemical Physics
Scientific paper
Using first-principles calculations, we have systematically studied the quantum size effects of ultrathin Pb(111) films on the adsorption energies and diffusion energy barriers of oxygen atoms. For the on-surface adsorption of oxygen atoms at different coverages, all the adsorption energies are found to show bilayer oscillation behaviors. It is also found that the work function of Pb(111) films still keeps the bilayer-oscillation behavior after the adsorption of oxygen atoms, with the values being enlarged by 2.10 to 2.62 eV. For the diffusion and penetration of the adsorbed oxygen atoms, it is found that the most energetically favored paths are the same on different Pb(111) films. And because of the modulation of quantum size effects, the corresponding energy barriers are all oscillating with a bilayer period on different Pb(111) films. Our studies indicate that the quantum size effect in ultrathin metal films can modulate a lot of processes during surface oxidation.
Hu Ziyu
Shao Xiaohong
Sun Bo
Wang Wenchuan
Yang Yu
No associations
LandOfFree
Quantum oscillations in adsorption energetics of atomic oxygen on Pb(111) ultrathin films: A density-functional theory study does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Quantum oscillations in adsorption energetics of atomic oxygen on Pb(111) ultrathin films: A density-functional theory study, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Quantum oscillations in adsorption energetics of atomic oxygen on Pb(111) ultrathin films: A density-functional theory study will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-697945