Physics – Condensed Matter – Materials Science
Scientific paper
2000-08-22
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.
Rappe Andrew M.
Yourdshahyan Yashar
Zhang Hong-Kun
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