Roughening of hcp metal surfaces induced by nitrogenadsorption
Abstract
Using DFT calculations and thermodynamic considerations, the structure of Ru, Os, and Re hcp(111) surfaces has been studied in the presence of a N2 atmosphere. We find that N
2} faces to form on the initially planar hcp(11
1) surface. The rough hcp(13
2) surface has a high density of low-coordinated atoms and is expected to show a high bond-breaking activity. Since the roughening of hcp(11
1) is also favorable at elevated temperatures and pressures, it might be capable to change the activity of the hcp-