Potential Energy Landscape of Monolayer-Surface Systems Governed by Repulsive Lateral Interactions: The Case of(3×3)−I−Pt( | Zendy

Alexandre Tkatchenko | Zendy; Nikola Batina | Zendy; Marcelo Galván | Zendy

Open Access

Potential Energy Landscape of Monolayer-Surface Systems Governed by Repulsive Lateral Interactions: The Case of(3×3)−I−Pt(

Author(s) -

Alexandre Tkatchenko,

Nikola Batina,

Marcelo Galván

Publication year - 2006

Publication title -

physical review letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.688

H-Index - 673

eISSN - 1079-7114

pISSN - 0031-9007

DOI - 10.1103/physrevlett.97.036102

Subject(s) - zigzag , monolayer , density functional theory , surface (topology) , monte carlo method , energy (signal processing) , adsorption , materials science , physics , statistical physics , molecular physics , condensed matter physics , theoretical physics , nanotechnology , quantum mechanics , chemistry , geometry , mathematics , statistics

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.

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