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. © Springer-Verlag Berlin Heidelberg 2012.
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CITATION STYLE
Schmidt, W. G., Rauls, E., Gerstmann, U., Sanna, S., Landmann, M., Rohrmüller, M., … Blankenburg, S. (2012). Copper substrate catalyzes tetraazaperopyrene polymerization. In High Performance Computing in Science and Engineering 2011 - Transactions of the High Performance Computing Center, Stuttgart, HLRS 2011 (pp. 47–56). Springer Verlag. https://doi.org/10.1007/978-3-642-23869-7_4
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