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Unveiling the atomistic mechanisms for oxygen intercalation in a strongly interacting graphene-metal interface

Abstract

The atomistic mechanisms involved in the oxygen (O) intercalation in the strongly interacting graphene (G) on Rh(111) system are characterized in a comprehensive experimental and theoretical study, combining scanning tunneling microscopy and density functional theory (DFT) calculations.Experimental evidences point out that G areas located just above the metallic steps of the substrate are the active sites to initialize the intercalation process when some micro-etching points appear after molecular oxygen gas exposure. These regions are responsible for both, the dissociation of the oxygen molecules and the subsequent penetration to the G-metal interface. Unlike other species, DFT calculations exclude single--point defects as additional entry paths to the interface. After penetration, the intercalation proceeds inwards due to the high mobility of atomic oxygen at the interface, following mid-height paths connecting the higher areas of the rippled graphene structure. At larger coverages, the accumulation of O atoms under the high areas increases the G-metal distance in the neighboring low areas, paving the way for the O incorporation and the G detachment that leads to the final O-(2x1) structure. Furthermore, our results show that these mechanisms are possible only at temperatures slightly lower than those in which graphene etching takes place.

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Publication details

The article was received on 13 Feb 2018, accepted on 12 Apr 2018 and first published on 12 Apr 2018


Article type: Paper
DOI: 10.1039/C8CP01032C
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Unveiling the atomistic mechanisms for oxygen intercalation in a strongly interacting graphene-metal interface

    C. Romero-Muñiz, A. Martin-Recio, P. Pou, J. M. Gomez-Rodriguez and R. Perez, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP01032C

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