Journal
PHYSICAL REVIEW B
Volume 82, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.075402
Keywords
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Funding
- Spain's MEC [MAT2007-60686, MAT2008-01497, FIS2009-12712]
- Comunidad de Madrid [S2009/MAT-1467]
- FPI program
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Scanning tunneling microscopy (STM) experiments and densityfunctional theory (DFT) calculations are combined to unravel the complex shifts and splittings of molecular orbitals (MOs) for the prototype system of a single pi conjugated molecule bonded to a semiconductor surface. Intramolecular resolution in STM images of 3,4,9,10-perylene tetracarboxylic dianhydride (PTCDA) on Si(111) (7 X 7) cannot be understood as resulting from a simple rigid shift of the MOs of the free molecule. DFT calculations and simulations of STM images with realistic tips show large splittings of the original MOs that contribute in a complex way to the tunnel current and are understood under symmetry and chargetransfer arguments. The system is characterized by a strong, partially ionic covalent bonding involving the carboxyl groups of the PTCDA and the Si dangling bonds.
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