Estudios teóricos de la formación de monocapas autoensambladas a partir de tioles.

E. SANTOS ; F. TIELENS

Seminario; Conferencia Invitada en el marco del grupo de Nanociencias; 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. •The S-H bond breaking and the Au-S bond formation were investigated through the evolution of the density of states. •Next, we plan to investigate other alternative mechanisms such as the approach of the thiol molecule parallel to the surface and in the presence Estudios teóricos de la formación de monocapas autoensambladasa partir de tioles. Córdoba, Argentina 2010