Evidence for the formation of different energetically similar atomic structures in Ag(111)-(square root[7] x square root[7])-R19.1 degrees-CH3S.
The atomic structure and thermodynamic stability of Ag(111)(sqrt[7]xsqrt[7])-R19.1 degrees -CH3S has been studied by means of density functional calculations and atomistic first principles thermodynamics. The unreconstructed model and two recently proposed reconstructions have been considered. It is found that, in spite of significant differences in the atomic structure, the different surface models have a very similar surface free energy. It is claimed that the different ordered phases can coexist and that the appearance of one or another depends on the external preparation conditions.
Torres
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Departament de Química Física and CeRQT, Universitat de Barcelona and Parc Científic de Barcelona, E-08028 Barcelona, Spain.
Carro
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Salvarezza
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Illas
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