Investigation of different adsorbates from propanethiol on Au(111) using theoretical ab initio tools

E. SANTOS; F. TIELENS

Seminario; Seminar Theoretische Chemie Universität Ulm; 2010

•We have investigated the adsorption of propanethiol on Au(111) through a mechanism where the thiol molecule approaches to the surface with a “vertical” orientation. •The geometric structure, the energetic and the electronic properties of this system have been analysed. •Next, we plan to investigate other alternative mechanisms such as the approach of the thiol molecule parallel to the surface and in the presence of defects (gold adatoms and vacancies).