Polymorphism and metal-induced structural transformation in 5,5'-bis(4-pyridyl)(2,2'-bispyrimidine) adlayers on Au(111)

Physical Chemistry Chemical Physics : PCCP
Diana HötgerDoris Grumelli

Abstract

Metal-organic coordination networks self-assembled on surfaces have emerged as functional low-dimensional architectures with potential applications ranging from the fabrication of functional nanodevices to electrocatalysis. Among them, bis-pyridyl-bispyrimidine (PBP) and Fe-PBP on noble metal surfaces appear as interesting systems in revealing the details of the molecular self-assembly and the effect of metal incorporation on the organic network arrangement. Herein, we report a combined STM, XPS, and DFT study revealing polymorphism in bis-pyridyl-bispyrimidine adsorbed adlayers on the reconstructed Au(111) surface. The polymorphic structures are converted by the addition of Fe adatoms into one unique Fe-PBP surface structure. DFT calculations show that while all PBP phases exhibit a similar thermodynamic stability, metal incorporation selects the PBP structure that maximizes the number of metal-N close contacts. Charge transfer from the Fe adatoms to the Au substrate and N-Fe interactions stabilize the Fe-PBP adlayer. The increased thermodynamic stability of the metal-stabilized structure leads to its sole expression on the surface.

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Citations

Aug 23, 2019·Nanoscale·Pilar Carro, Roberto C Salvarezza
Jun 22, 2021·Chemistry : a European Journal·Brian D Baker CortésMeike Stöhr
Oct 28, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·Oreste De LucaRaffaele Giuseppe Agostino

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Methods Mentioned

BETA
X-ray

Software Mentioned

Vienna Ab initio Simulation Package ( VASP

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