The c(4 × 2) structure of short- and intermediate-chain length alkanethiolate monolayers on Au(111): A DFT study

Jian Guo Wang; Annabella Selloni

doi:10.1021/jp0745891

The c(4 × 2) structure of short- and intermediate-chain length alkanethiolate monolayers on Au(111): A DFT study

Jian Guo Wang, Annabella Selloni

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Abstract

We report on first principles density functional theory calculations for a new adatom + vacancy model (ad+va) of the c(4 × 2) structure of short- and intermediate-length alkanethiolate self-assembled monolayers (SAMs) on Au(111). This model includes the same structural motif, two thiolates bound to an Au adatom and a surface vacancy, that has been recently proposed for the low-coverage and (√3 × √3)R30° phases of short-chain alkanethiolate SAMs on Au(111). We show that the ad+va model is more stable than all available (V√ × √3)R30° one-chain models and can also satisfactorily describe the experimental scanning tunneling microscopy images of the c(4 × 2) phase.

Original language	English (US)
Pages (from-to)	12149-12151
Number of pages	3
Journal	Journal of Physical Chemistry C
Volume	111
Issue number	33
DOIs	https://doi.org/10.1021/jp0745891
State	Published - Aug 23 2007

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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title = "The c(4 × 2) structure of short- and intermediate-chain length alkanethiolate monolayers on Au(111): A DFT study",

abstract = "We report on first principles density functional theory calculations for a new adatom + vacancy model (ad+va) of the c(4 × 2) structure of short- and intermediate-length alkanethiolate self-assembled monolayers (SAMs) on Au(111). This model includes the same structural motif, two thiolates bound to an Au adatom and a surface vacancy, that has been recently proposed for the low-coverage and (√3 × √3)R30° phases of short-chain alkanethiolate SAMs on Au(111). We show that the ad+va model is more stable than all available (V√ × √3)R30° one-chain models and can also satisfactorily describe the experimental scanning tunneling microscopy images of the c(4 × 2) phase.",

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Y1 - 2007/8/23

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AB - We report on first principles density functional theory calculations for a new adatom + vacancy model (ad+va) of the c(4 × 2) structure of short- and intermediate-length alkanethiolate self-assembled monolayers (SAMs) on Au(111). This model includes the same structural motif, two thiolates bound to an Au adatom and a surface vacancy, that has been recently proposed for the low-coverage and (√3 × √3)R30° phases of short-chain alkanethiolate SAMs on Au(111). We show that the ad+va model is more stable than all available (V√ × √3)R30° one-chain models and can also satisfactorily describe the experimental scanning tunneling microscopy images of the c(4 × 2) phase.

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The c(4 × 2) structure of short- and intermediate-chain length alkanethiolate monolayers on Au(111): A DFT study

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