Reference : Potential energy landscape of monolayer-surface systems governed by repulsive lateral...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
http://hdl.handle.net/10993/24980
Potential energy landscape of monolayer-surface systems governed by repulsive lateral interactions: The case of (3 x 3)-I-Pt(111)
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Tkatchenko, Alexandre mailto [Universidad Autonoma Metropolitana-Iztapalapa > Departamento de Quımica, Division de Ciencias Basicas e Ingenierıa]
Batina, Nikola [Universidad Autonoma Metropolitana-Iztapalapa > Departamento de Quımica, Division de Ciencias Basicas e Ingenierıa]
Galvan, Marcelo [Universidad Autonoma Metropolitana-Iztapalapa > Departamento de Quımica, Division de Ciencias Basicas e Ingenierıa]
2006
PHYSICAL REVIEW LETTERS
AMERICAN PHYSICAL SOC
97
3
Yes (verified by ORBilu)
International
0031-9007
ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
[en] 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 (3x3) unit cell. Three critical points were identified: (3x3)-sym and (3x3)-asym, corresponding to structures well known from experimental studies, while the third one (3x3)-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.
http://hdl.handle.net/10993/24980
10.1103/PhysRevLett.97.036102
Article

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