Copper Substrate Catalyzes Tetraazaperopyrene Polymerization

Authors :: Uwe Gerstmann
Wolf Gero Schmidt
Simone Sanna
Eva Rauls
Martin Rohrmüller
A. Riefer
Stefan Martin Wippermann
Stephan Blankenburg
M. Landmann
Source :: High Performance Computing in Science and Engineering '11 ISBN: 9783642238680, High Performance Computing in Science and Engineering
Publication Year :: 2012
Publisher :: Springer Berlin Heidelberg, 2012.
Abstract: The polymerization of tetraazaperopyrene (TAPP) molecules on a Cu(111) substrate, as observed in recent STM experiments, has been investigated in detail by first principles calculations. Tautomerization is the first step required for the formation of molecular dimers and polymers. The substrate is found to catalyze this tautomerization.

Subjects :: chemistry.chemical_classification
Copper substrate
chemistry
Polymerization
Computer science
Potential energy surface
Substrate (chemistry)
Molecule
Polymer
Photochemistry
Tautomer

ISBN :: 978-3-642-23868-0
ISBNs :: 9783642238680
Database :: OpenAIRE
Journal :: High Performance Computing in Science and Engineering '11 ISBN: 9783642238680, High Performance Computing in Science and Engineering
Accession number :: edsair.doi...........d1e32118f0b9f3ae5cc1d1ba7599e87b
Full Text :: https://doi.org/10.1007/978-3-642-23869-7_4