Surface deformations induced by CH$_3$S adsorption on Au(111) and Cu(111): a DFT study

Authors

  • M.C. Vargas
  • A. Selloni

Keywords:

Density functional calculations, total energy, cohesive energy calculations, chemisorption/physisorption, adsorbates on surfaces, organic self-assembled monolayers

Abstract

Surface deformations induced by methylthiolate adsorption on the (111) faces of Au and Cu are investigated by means of state of the art DFT slab calculations. We find that a significant surface rearrangement takes place when the molecules are adsorbed. Surface deformations are found to be larger for Au than for Cu and the magnitude of the deformations depends on both the coverage and the site of adsorption. Methanethiol adsorption on both Cu(111) and Au(111) \cite{ourjpc} is stronger for partial than for full coverage.

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Published

2004-01-01

How to Cite

[1]
M. Vargas and A. Selloni, “Surface deformations induced by CH$_3$S adsorption on Au(111) and Cu(111): a DFT study”, Rev. Mex. Fís., vol. 50, no. 5, pp. 536–0, Jan. 2004.

Issue

Vol. 50 No. 5 (2004): Revista Mexicana de Física.

Section

Articles

License

Authors retain copyright and grant the Revista Mexicana de Física right of first publication with the work simultaneously licensed under a CC BY-NC-ND 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.