Copper Substrate Catalyzes Tetraazaperopyrene Polymerization

W. G. Schmidt, E. Rauls, U. Gerstmann, S. Sanna, M. Landmann, M. Rohrmüller, A. Riefer, S. Wippermann and S. Blankenburg
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W. G. Schmidt: Universität Paderborn, Lehrstuhl für Theoretische Physik
E. Rauls: Universität Paderborn, Lehrstuhl für Theoretische Physik
U. Gerstmann: Universität Paderborn, Lehrstuhl für Theoretische Physik
S. Sanna: Universität Paderborn, Lehrstuhl für Theoretische Physik
M. Landmann: Universität Paderborn, Lehrstuhl für Theoretische Physik
M. Rohrmüller: Universität Paderborn, Lehrstuhl für Theoretische Physik
A. Riefer: Universität Paderborn, Lehrstuhl für Theoretische Physik
S. Wippermann: University of California, Dept. of Chemistry
S. Blankenburg: Eidgenössische Materialprüfungs- und Forschungsanstalt (EMPA)

A chapter in High Performance Computing in Science and Engineering '11, 2012, pp 47-56 from Springer

Abstract: 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.

Keywords: Potential Energy Surface; Total Energy Difference; Free Electron Pair; Control Surface Chemical Reaction; Tautomerization Process (search for similar items in EconPapers)
Date: 2012
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DOI: 10.1007/978-3-642-23869-7_4

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