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Thiolate Induced Reconstruction of Au(111) and Cu(111) Investigated by Density Functional Theory Calculations

Henrik Grönbeck (Institutionen för teknisk fysik, Kemisk fysik ; Kompetenscentrum katalys (KCK))
Journal of Physical Chemistry C (1932-7447). Vol. 114 (2010), 38, p. 15973-15978.
[Artikel, refereegranskad vetenskaplig]

The density functional theory is used to explore structural properties of alkyl-thiolate (RS) monolayers on Au(111) and Cu(111). RS adsorption drives pronounced, albeit qualitatively different, reconstruction of both surfaces. On Au(111), the stable structure comprises RS-Au-RS complexes with RS in atop positions, whereas a pseudo-(100) phase is favored for Cu(111) with a majority of the RS radicals in 4-fold hollow positions. The difference is attributed to a more covalent character of the RS-metal interaction for Au, together with a lower energetic penalty to form surface adatoms.

Nyckelord: self-assembled monolayers, scanning-tunneling-microscopy, generalized, gradient approximation, induced substrate reconstruction, c(4 x-2), structure, organosulfur compounds, electron-diffraction, gold, nanoparticle, crystal-structure, protected au-25



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Denna post skapades 2010-10-14. Senast ändrad 2017-09-12.
CPL Pubid: 127584

 

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Institutioner (Chalmers)

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

Ämnesområden

Materialvetenskap
Nanovetenskap och nanoteknik
Fysik
Kemi

Chalmers infrastruktur

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