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Photoemission core-level shifts reveal the thiolate-Au(111) interface

Henrik Grönbeck (Institutionen för teknisk fysik, Kemisk fysik ; Kompetenscentrum katalys (KCK)) ; M. Odelius
Physical Review B (1098-0121). Vol. 82 (2010), 8,
[Artikel, refereegranskad vetenskaplig]

The nature of the thiolate/Au(111) interface is a long-standing puzzle. It has been suggested that thiolates drive surface reconstruction, however, a consensus regarding the adsorption configuration is missing. Herein, the density-functional theory is used to evaluate surface core-level shifts (SCLSs) for methyl thiolates on Au(111) assuming a representative set of different surface reconstructions. The SCLSs are found to provide sensitive fingerprints of the anchoring configuration, and it is only thiolate adsorption in the form of MeS-Au-SMe complexes that can be reconciled with experimental data.

Nyckelord: self-assembled monolayers, density-functional theory, c(4 x-2), structure, au(111) surface, gold nanoparticle, crystal-structure, 1st, principles, adsorption, methylthiolate, alkanethiols

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Denna post skapades 2010-08-27. Senast ändrad 2017-09-12.
CPL Pubid: 125295


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Institutioner (Chalmers)

Institutionen för teknisk fysik, Kemisk fysik (1900-2015)
Kompetenscentrum katalys (KCK)


Nanovetenskap och nanoteknik

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C3SE/SNIC (Chalmers Centre for Computational Science and Engineering)