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.
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Schmidt, W.G. et al. (2012). Copper Substrate Catalyzes Tetraazaperopyrene Polymerization. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering '11. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-23869-7_4
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DOI: https://doi.org/10.1007/978-3-642-23869-7_4
Publisher Name: Springer, Berlin, Heidelberg
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