We investigate molecular sensitization of the nonpolar SiC(110) surface by means of density functional simulations. We focus on aromatic fragments up to a full porphyrin molecule, in view of potential application in biosensors and devices. Our results reveal a relatively low affinity between aromatic rings and the surface, even when dispersion forces are explicitly taken into account. The unique important difference is the pyrrole ring: pyrrole is found to experience an exothermic reaction that leads to stable hybrid interfaces. We propose different experimental techniques to compare with our theoretical predictions.
Functionalization of SiC(110) Surfaces via Porphyrin Adsorption: Ab Initio Results
Alessandra Catellani;Arrigo Calzolari
2012
Abstract
We investigate molecular sensitization of the nonpolar SiC(110) surface by means of density functional simulations. We focus on aromatic fragments up to a full porphyrin molecule, in view of potential application in biosensors and devices. Our results reveal a relatively low affinity between aromatic rings and the surface, even when dispersion forces are explicitly taken into account. The unique important difference is the pyrrole ring: pyrrole is found to experience an exothermic reaction that leads to stable hybrid interfaces. We propose different experimental techniques to compare with our theoretical predictions.File in questo prodotto:
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