Regensburg 2025 – scientific programme
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O: Fachverband Oberflächenphysik
O 9: Surface Reactions
O 9.7: Talk
Monday, March 17, 2025, 12:00–12:15, H25
On-surface Synthesis of Non-Benzenoid Nanographenes Embedding Azulene and Stone-Wales Topologies — •Qifan Chen1, Kalyan Biswas2, Sebastian Obermann3, Ji Ma3, Diego Soler-Polo1, Jason Melidonie3, Ana Barragán2, Ana Sánchez-Grande1, Koen Lauwaet2, Rodolfo Miranda2, David Écija2, Pavel Jelínek1, Xinliang Feng3, and José Urgel2 — 1Institute of Physics of the Czech Academy of Science, CZ-16253 Praha, Czech Republic — 2IMDEA Nanoscience, C/Faraday 9, Campus de Cantoblanco, 28049 Madrid, Spain — 3Center for Advancing Electronics Dresden & Faculty of Chemistry and Food Chemistry, Technische Universität Dresden, D-01069 Dresden, Germany
The incorporation of non-benzenoid motifs in graphene nanostructures significantly impacts their properties. Understanding of the specific reaction mechanism of forming non-benzenoid nanographene structures with tailored electronic/magnetic properties remains limited. In this work, we report a theoretical study addressing an on-surface synthetic strategy toward fabricating non-benzenoid nanographenes containing different combinations of pentagonal and heptagonal rings. We employ the Quantum Mechanics/Molecular Mechanics (QM/MM) approach to analyze the optimal reaction pathways on Au(111) surface and explore the roles of an adatom on the activation energy barrier of the reaction. Our work provides atomistic insight into the reaction mechanism of single gold atom-assisted synthesis of novel NGs containing nonbenzenoid motifs.
Keywords: On-surface Reactions; Quantum Mechanics / Molecular Mechanics; Ring-closure and Ring-rearragement; Non-benzenoid Nanographenes; Scanning Tunneling Microscopy