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| - The c(4 × 2) Structure of Short- and Intermediate-Chain Length AlkanethiolateMonolayers on Au(111): A DFT Study
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| - 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 asurface 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(√3 × √3)R30° one-chain models and can also satisfactorily describe the experimental scanning tunnelingmicroscopy images of the c(4 × 2) phase.
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