An effective pseudopotential for modeling gold surface slabs for ab initio simulations

Roger Rousseau; Riccardo Mazzarello; Sandro Scandolo

doi:10.1002/cphc.200400615

An effective pseudopotential for modeling gold surface slabs for ab initio simulations

Roger Rousseau, Riccardo Mazzarello, Sandro Scandolo

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

(Figure Presented) Molecule/metal interfaces: An effective 1 e^- Au pseudopotential has been developed and used in conjunction with the standard 11 e^- pseudopotential to model bulk-surface slabs. Ab initio molecular dynamics simulations of methyl-thiolate (MT) molecules on Au(111) surfaces reveal no loss of accuracy when the new pseudopotential is employed. The figure shows the optimized structure of MT adsorbed on the on-top site of Au(111).

Original language	English
Pages (from-to)	1756-1760
Number of pages	5
Journal	ChemPhysChem
Volume	6
Issue number	9
DOIs	https://doi.org/10.1002/cphc.200400615
State	Published - Sep 5 2005
Externally published	Yes

Keywords

Ab initio calculations
Density functional calculations
Gold
Self-assembly
Thiolates

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10.1002/cphc.200400615

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abstract = "(Figure Presented) Molecule/metal interfaces: An effective 1 e- Au pseudopotential has been developed and used in conjunction with the standard 11 e- pseudopotential to model bulk-surface slabs. Ab initio molecular dynamics simulations of methyl-thiolate (MT) molecules on Au(111) surfaces reveal no loss of accuracy when the new pseudopotential is employed. The figure shows the optimized structure of MT adsorbed on the on-top site of Au(111).",

keywords = "Ab initio calculations, Density functional calculations, Gold, Self-assembly, Thiolates",

author = "Roger Rousseau and Riccardo Mazzarello and Sandro Scandolo",

year = "2005",

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doi = "10.1002/cphc.200400615",

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AU - Rousseau, Roger

AU - Mazzarello, Riccardo

AU - Scandolo, Sandro

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N2 - (Figure Presented) Molecule/metal interfaces: An effective 1 e- Au pseudopotential has been developed and used in conjunction with the standard 11 e- pseudopotential to model bulk-surface slabs. Ab initio molecular dynamics simulations of methyl-thiolate (MT) molecules on Au(111) surfaces reveal no loss of accuracy when the new pseudopotential is employed. The figure shows the optimized structure of MT adsorbed on the on-top site of Au(111).

AB - (Figure Presented) Molecule/metal interfaces: An effective 1 e- Au pseudopotential has been developed and used in conjunction with the standard 11 e- pseudopotential to model bulk-surface slabs. Ab initio molecular dynamics simulations of methyl-thiolate (MT) molecules on Au(111) surfaces reveal no loss of accuracy when the new pseudopotential is employed. The figure shows the optimized structure of MT adsorbed on the on-top site of Au(111).

KW - Ab initio calculations

KW - Density functional calculations

KW - Gold

KW - Self-assembly

KW - Thiolates

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JF - ChemPhysChem

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ER -

An effective pseudopotential for modeling gold surface slabs for ab initio simulations

Abstract

Keywords

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