Journal
CHEMPHYSCHEM
Volume 13, Issue 17, Pages 3945-3951Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201200578
Keywords
adsorption; density functional calulations; physisorption; porphyrins; surface analysis
Funding
- ANR French Agency [ANR-09-NANO-038]
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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)v3xv3R30 degrees-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.
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