Opening the way to molecular cycloaddition of large molecules on supported silicene.
Within density functional theory, the adsorption of the H2Pc molecule on the (3 × 3) silicene/(4 × 4) Ag(111) surface has been investigated. We observe an electronic redistribution in the central macrocycle of the H2Pc molecule and the formation of two Si - N covalent bonds between the molecule and the silicene, in agreement with a cycloaddition reaction. However, while on SiC(0001)(3 × 3) or Si(111)(√3×√3)R30°-boron, the H2Pc molecule remains planar, and the H2Pc molecule takes a butterfly conformation on the silicene/Ag substrate due to an electrostatic or a polarization repulsion between the molecule and the silicene. Our study opens a way to the experimental adsorption of large organic molecules on supported silicene.
Institut de Science des Matériaux de Mulhouse IS2M UMR 7361 CNRS-Université de Haute Alsace, 3 bis rue Alfred Werner, 68057 Mulhouse, France.
Régis
R
Stephan
Institut de Science des Matériaux de Mulhouse IS2M UMR 7361 CNRS-Université de Haute Alsace, 3 bis rue Alfred Werner, 68057 Mulhouse, France.
Marie-Christine
MC
Hanf
Institut de Science des Matériaux de Mulhouse IS2M UMR 7361 CNRS-Université de Haute Alsace, 3 bis rue Alfred Werner, 68057 Mulhouse, France.
Philippe
P
Sonnet