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See detailNature of Hydrogen Bonds and S···S Interactions in the l-Cystine Crystal
Flores-Huerta, Anaid G.; Tkatchenko, Alexandre UL; Galván, Marcelo

in The Journal of Physical Chemistry A (2016), 120(24), 4223-4230

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See detailPotential energy landscape of monolayer-surface systems governed by repulsive lateral interactions: The case of (3 x 3)-I-Pt(111)
Tkatchenko, Alexandre UL; Batina, Nikola; Galvan, Marcelo

in PHYSICAL REVIEW LETTERS (2006), 97(3),

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 ... [more ▼]

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. [less ▲]

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