title: Roughening of hcp metal surfaces induced by nitrogen adsorption.
abstract: Using DFT calculations and thermodynamic considerations, the structure of Ru, Os, and Re hcp(1121) surfaces has been studied in the presence of a N(2) atmosphere. We find that N adsorption causes two-sided ridges consisting of hcp{1342} faces to form on the initially planar hcp(1121) surface. The rough hcp(1342) surface has a high density of low-coordinated atoms and is expected to show a high bond-breaking activity. Since the roughening of hcp(1121) is also favorable at elevated temperatures and pressures, it might be capable to change the activity of the hcp-catalysts.
authors.affiliation: Institute of Electrochemistry, Ulm University, Albert-Einstein-Allee 47, D-89069 Ulm, Germany. payam.kaghazchi@uni-ulm.de
authors.forename: Payam
authors.initials: P
authors.lastname: Kaghazchi
authors.forename: Timo
authors.initials: T
authors.lastname: Jacob