Abstract

VARGAS, M.C.  and  SELLONI, A.. Surface deformations induced by CH₃S adsorption on Au(111) and Cu(111): a DFT study. Rev. mex. fis. [online]. 2004, vol.50, n.5, pp.536-540. ISSN 0035-001X.

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) [1] is stronger for partial than for full coverage.

Keywords : Density functional calculations; total energy and cohesive energy calculations; chemisorption/physisorption; adsorbates on surfaces; organic self-assembled monolayers.

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