title: QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surface.
abstract: In this work, we have tested 30 different adsorption situations in several coverage scenarios for the 1-amino-3-cyclopentene (ACP) molecule on the Si(100) surface. We have used a five-spot testing zone inserted in the high-level part of a quantum-mechanical/quantum-mechanical study performed in a big cluster. By defining several different scenarios, each one with a typical adsorption energy, we were able to understand in detail the process of surface functionalization. We are able to justify why the functionalization of this silicon surface achieves only a coverage of approximately 0.5 ML (half monolayer) and why the completely covered surface should be thermodynamically impossible to obtain.
authors.affiliation: REQUIMTE, Departamento de Química, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal.
authors.forename: Hugo R R
authors.initials: HR
authors.lastname: Santos
authors.forename: Gregori
authors.initials: G
authors.lastname: Ujaque
authors.forename: Maria J
authors.initials: MJ
authors.lastname: Ramos
authors.forename: José A N F
authors.initials: JA
authors.lastname: Gomes