n-alkyl thiol head-group interactions with the Au(111) surface
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n-alkyl thiol head-group interactions with the Au„111... surface
State-of-the-art first-principles calculations based on density-functional theory were performed on CH3(CH2)n21S-Au(111) systems. We show that the adsorption site of methylthiolate at a range of coverages on the Au~111! surface is the fcc site, not the hcp site as has been recently reported. Further, we report that increasing alkane chain length enhances the fcc site preference. Study of the el...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2001
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.63.081405