Eur. Phys. J. B 67, 27-34 (2009)
https://doi.org/10.1140/epjb/e2008-00468-2

Adsorption of O on Mo(110) surface from first-principles calculation

¹ Department of Applied Physics, University of Electronic Science and Technology of China, 610054, Chengdu, P.R. China
² International Center for Material Physics, Chinese Academy of Sciences, 110015, Shenyang, P.R. China
³ Pacific Northwest National Laboratory, P.O. Box 999, MS K8-93, Richland, WA, 99352, USA

Corresponding author: ^a xiaotaozu@yahoo.com

Received: 5 September 2008
Revised: 20 November 2008
Published online: 24 December 2008

Abstract

First-principles calculations based on density functional theory (DFT) have been performed to study O adsorption in on-surface and subsurface sites. For different coverages, hollow site is found to be the most stable on-surface adsorption site. For the subsurface adsorption at the bare Mo surface, the adsorption energies are found to be higher than those at the on-surface sites, suggesting that these sites are less stable. However, the presence of preadsorbed O overlayer enhances the binding energy of subsurface adsorption, particularly for the adsorption of O at octahedral site. Further, vibrational frequencies, work-function and density of states are presented for O adsorption in on-surface sites.