Evidence for the formation of different energetically similar atomic structures in Ag(111)-(√7 x √7)-R19.1°-CH3S

被引：37

作者：

Torres, D. ^{[1
]}

Carro, P.

Salvarezza, R. C.

Illas, F.

机构：

[1] Dept Quim Fis, E-08028 Barcelona, Spain

[2] Univ Barcelona & Parc Cientif, CeRQT, E-08028 Barcelona, Spain

[3] Univ La Laguna, Dept Quim Fis, Tenerife, Spain

[4] UNLP, CONICET, Inst Invest Fisicoquim Teor & Aplicadas, RA-1900 La Plata, Argentina

来源：

PHYSICAL REVIEW LETTERS | 2006年 / 97卷 / 22期

关键词：

D O I：

10.1103/PhysRevLett.97.226103

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The atomic structure and thermodynamic stability of Ag(111)(root 7x root 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.

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页数：4

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