Abstract
Ab initio density functional theory has been used to investigate the adsorption of on several close-packed transition and noble metal surfaces. A remarkably common binding mechanism has been identified. On every surface binds preferentially at an atop adsorption site with the molecular dipole plane nearly parallel to the surface. This binding mode favors interaction of the delocalized molecular orbital with surface wave functions.
- Received 5 December 2002
DOI:https://doi.org/10.1103/PhysRevLett.90.216102
©2003 American Physical Society