INIFTA 05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
Evidence for the formation of different energetically similar atomic structures in Ag(111) (squere roort 7xsquare root 7)-R19.1-CH3S
Autor/es:
D. TORRES,; P. CARRO,; R.C. SALVAREZZA; F ILLAS,
Revista:
PHYSICAL REVIEW LETTERS
Editorial:
American Physical Society
Referencias:
Lugar: New York; Año: 2006 vol. 97 p. 1 - 4
ISSN:
0031-9007
Resumen:
The atomic structure and thermodynamic stability of Ag111 p7 p7-R19:1-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.
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.
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.
Ag111 p7 p7-R19:1-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.
