n-Alkyl Thiol Head Group Interactions with the Au(111) Surface

Details n-Alkyl Thiol Head Group Interactions with the Au(111) Surface n-Alkyl Thiol Head Group Interactions with the Au(111) Surface

2000-08-22

arxiv.org/abs/cond-mat/0008323v1

Physics

Condensed Matter

Materials Science

This file is in RevTeX format; it contains 4 tables,54 references and 4 figures. Submitted to Phys. Rev. B (Rapid Commun.)

Scientific paper

10.1103/PhysRevB.63.081405

State-of-the-art first principles calculations based on density functional theory were performed on CH_3(CH_2)_{n-1}S-Au(111) systems. We show that the adsorption site of methylthiolate at low coverage on the Au(111) surface is the fcc site, not the hcp site as has been recently reported. Further, we report results for chain length dependency and the electronic structure of the system.

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