Potential energy landscape of monolayer-surface systems governed by repulsive lateral interactions: the case of (3 x 3)-I-Pt(111).
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.
Tkatchenko
Alexandre
A
Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Vicentina, A.P. 55-534, México D.F. 09340, México. sanix@ixil.izt.uam.mx
Batina
Nikola
N
Galván
Marcelo
M