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Visualizing the Frontier Orbitals of a Conformationally Adapted Metalloporphyrin
Author(s) -
WeberBargioni Alexander,
Auwärter Willi,
Klappenberger Florian,
Reichert Joachim,
Lefrançois Simon,
Strunskus Thomas,
Wöll Christof,
Schiffrin Agustin,
Pennec Yan,
Barth Johannes V.
Publication year - 2008
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.200700600
Subject(s) - scanning tunneling microscope , molecular orbital , scanning tunneling spectroscopy , intramolecular force , chemistry , atomic orbital , spectroscopy , substrate (aquarium) , chemical physics , molecule , molecular physics , electronic structure , density functional theory , crystallography , electron , computational chemistry , materials science , nanotechnology , physics , stereochemistry , geology , oceanography , organic chemistry , quantum mechanics
We present a molecular‐level study of the geometric and electronic properties of Co II tetraphenylporphyrin molecules adsorbed on the Cu(111) surface. A combination of low‐temperature scanning tunneling microscopy and near‐edge X‐ray absorption fine structure observations reveals how the metal substrate induces a conformational adaptation into a distorted saddle‐shaped geometry. By scanning tunneling spectroscopy we identified the discrete energy levels of the molecule and mapped their spatial electron‐density distributions. These results, along with a simple theoretical description, provide a direct correlation between the shape of frontier molecular orbitals and intramolecular structural features.