Copper Substrate Catalyzes Tetraazaperopyrene Polymerization
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.
KeywordsPotential Energy Surface Total Energy Difference Free Electron Pair Control Surface Chemical Reaction Tautomerization Process
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