On the Thermodynamic Stability of (√3 x √3)R30° Methanethiolate Lattice on Reconstructed Au(111) Surface Models

被引：19

作者：

Carro, Pilar ^{[3
]}

Salvarezza, Roberto ^{[4
]}

Torres, Daniel ^{[1
,2
]}

Illas, Francesc ^{[1
,2
]}

机构：

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

[2] Univ Barcelona, Inst Quim Teor & Computac, 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, Buenos Aires, Argentina

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 48期

关键词：

D O I：

10.1021/jp808693w

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a comparative study of the adsorption energy and the thermodynamic stability of the (root 3 x root 3)R30 degrees methanethiolate (MT) lattice on different reconstructed Au(111) surfaces based on density functional calculations. Results show that all adatom-containing surface models exhibit the same or lower thermodynamic stability than the unreconstructed Au(111) surface. In contrast the (root 3 x root 3)R30 degrees methanethiolate lattice on vacancy-rich surfaces has been found to be stable with respect to the unreconstructed surface. The thermodynamic stability of the different surfaces results from the energy balance between the cost to form the reconstructed Au surfaces and the energy gain due to a more favorable adsorption of the MT species.

引用

页码：19121 / 19124

页数：4

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