6533b7d6fe1ef96bd12670b7

RESEARCH PRODUCT

Polymorphism of Two-Dimensional Halogen Bonded Supramolecular Networks on a Graphene/Iridium(111) Surface

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bibtex: ISI:000393443200020 bibtex\location:'1155 16TH ST, NW, WASHINGTON, DC 20036 USA',publisher:'AMER CHEMICAL SOC',type:'Article',affiliation:'Sicot, M (Reprint Author), Univ Lorraine, CNRS, Inst Jean Lamour, UMR 7198, BP 70239, F-54506 Vandoeuvre Les Nancy, France. Sicot, Muriel; Kierren, Bertrand; Fagot-Revurat, Yannick; Moreau, Luc; Granet, Julien; Malterre, Daniel, Univ Lorraine, CNRS, Inst Jean Lamour, UMR 7198, BP 70239, F-54506 Vandoeuvre Les Nancy, France. Tristant, Damien; Gerber, Iann C., Univ Toulouse, CNRS, INSA, LPCNO,UPS, 135 Ave Rangueil, F-31077 Toulouse, France. Tristant, Damien, Univ Toulouse, CNRS, CEMES, UPR 8011, 29 Rue Jeanne Marvig,BP 94347, F-31055 Toulouse, France. Cherioux, Frederic, Univ Bourgogne Franche Comte, CNRS, Inst FEMTO ST, 15B Ave Montboucons, F-25030 Besancon, France.','author-email':'muriel.sicot@univ-lorraine.fr',da:'2018-12-05','doc-delivery-number':'EJ7ZY','funding-acknowledgement':'Midi-Pyrenees Region; PRES Universite de Toulouse; Calcul en Midi-Pyrenees initiative-CALMIP [p0812]; GENCI-CINES [x2015096649]; CNRS','funding-text':'D. Tristant thanks the Midi-Pyrenees Region and the PRES Universite de Toulouse for Ph.D. funding. I. C. Gerber and D. Tristant also acknowledge the Calcul en Midi-Pyrenees initiative-CALMIP (Project p0812) for allocations of computer time. Part of this work was also performed using HPC resources from GENCI-IDRIS and GENCI-CINES (Project x2015096649). I. C. Gerber thanks CNRS for financial support.','journal-iso':'J. Phys. Chem. C','keywords-plus':'INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; EPITAXIAL GRAPHENE; PHTHALOCYANINE MOLECULES; GRAPHITE; ADSORPTION; METALS; INTERCALATION; ARCHITECTURES','number-of-cited-references':'68','orcid-numbers':'Gerber, Iann/0000-0001-5091-2655','research-areas':'Chemistry; Science & Technology - Other Topics; Materials Science','researcherid-numbers':'Gerber, Iann/K-1622-2016','times-cited':'5','unique-id':'ISI:000393443200020','usage-count-last-180-days':'7','usage-count-since-2013':'63','web-of-science-categories':'Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary'\; International audience; The properties of two-dimensional supramolecular self-assemblies on surfaces depend on the fine balance between molecule substrate and molecule molecule interactions. In this article, we study the growth of 1,3,5-tri(4'bromophenyl)benzene (TBB) monolayer on graphene epitaxially grown on Ir(111) by means of low temperature scanning tunneling microscopy and spectroscopy (LT-STM/STS) in interaction with the Gr/Ir(111) substrate, using density combined with a fully atomistic description of the molecules functional theory (DFT). In order to figure out the impact of the underlying metallic layer upon the self-assembling behavior of the molecules and their properties, we compare our results with those theoretically obtained on pristine graphene or experimentally achieved on highly oriented pyrolytic graphite (HOPG). We demonstrated that the use of the Ir layer allows the formation of large extended, continuous, and two-dimensional supramolecular networks lying even over Ir step edges like a carpet. In addition, we highlighted the obtention of two structural polymorphs never observed' on HOPG. In the light of DFT simulations, we assumed that the formation of these polymorphs is driven by the balance between molecule molecule interactions, due to halogen bonds (XB), and the tailored molecule surface interactions due to the presence of Ir layer.