Potential energy landscape of monolayer-surface systems governed by repulsive lateral interactions: the case of (3 x 3)-I-Pt(111)

Phys Rev Lett. 2006 Jul 21;97(3):036102. doi: 10.1103/PhysRevLett.97.036102. Epub 2006 Jul 18.

Abstract

Combined density functional theory (DFT) and Monte Carlo (MC) approach is applied to study the potential energy landscape of four iodine atoms adsorbed on the Pt(111) surface in a (3 x 3) unit cell. Three critical points were identified: (3 x 3)-sym and (3 x 3)-asym, corresponding to structures well known from experimental studies, while the third one (3 x 3)-zigzag is a new structure not reported before. An interaction model fitted to DFT calculations allows us to explain the difference between arrangements of iodine monolayer in vacuum, air, and solution environments as a result of different repulsion regimes.