En las fronteras de la Materia Condensada

Chemisorption of thiols on metal surfaces is gaining increased attention, since thiol molecules are known to form a dense, stable adlayer or self-assembled monolayer (SAM) on a Au(111) surface. Alkylthiols adsorbed on gold surfaces are generally considered as representative models for SAMs. Ab initio studies of metallic and organic interacting systems (composite systems) have to correctly describe, simultaneously, different types of bonding, namely metal-metal, metal-organic, and chain-chain interactions. Here we discuss the ability of the PAW to correctly address to this difficult issue. We present results for the clean Au(111) surface and for thiolate, CH₃S, adsorbed on Au(111) using the PAW method.
Supported by FAPESP,Cnpq, LCCA-USP and CENAPAD