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DFT‐D Studies of Single Porphyrin Molecule on Doped Boron Silicon Surfaces
Author(s) -
Boukari Khaoula,
Sonnet Philippe,
Duverger Eric
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201200578
Subject(s) - porphyrin , chemistry , scanning tunneling microscope , density functional theory , van der waals force , molecule , boron , silicon , doping , adsorption , computational chemistry , crystallography , photochemistry , nanotechnology , materials science , organic chemistry , optoelectronics
Abstract 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 C 2 v 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.