DFT-D studies of single porphyrin molecule on doped boron silicon surfaces.
We present a theoretical study in the framework of density functional calculations, taking into account the van der Waals interactions (DFT-D) of isolated Cu-5,10,15,20-tetrakis(3,5-di-tert-butyl-phenyl) porphyrin (Cu-TBPP) molecules in a C2v conformation adsorbed on a Si(111)√3x√3R30°-boron surface [denoted Si(111)-B]. With this approach, we investigate interactions between perfect or boron-defect Si(111)-B substrates and the Cu-TBPP molecule as well as the consequences of demetallation of Cu-TBPP. For each model, we determine the structural equilibrium, the spatial charge-density distribution and the electronic properties of the ground state. We conclude that there is potential for Si adatom capture by a porphyrin without strong modification of the porphyrin response, as seen from simulated scanning tunneling microscopy (STM) images.
Institut de Science des Matériaux de Mulhouse, LRC 7228 CNRS UHA, Mulhouse, France.
Khaoula
K
Boukari
Philippe
P
Sonnet
Eric
E
Duverger
D001895:Boron / Q000737:chemistry*; D003198:Computer Simulation; D004583:Electrons; D016252:Microscopy, Scanning Tunneling / Q000379:methods; D008956:Models, Chemical; D008968:Molecular Conformation; D011166:Porphyrins / Q000737:chemistry*; D012825:Silicon / Q000737:chemistry*; D013499:Surface Properties
D011166:Porphyrins; D001895:Boron; D012825:Silicon