title: Molecular Seesaw: Intricate Dynamics and Versatile Chemistry of Heteroaromatics on Metal Surfaces.
abstract: The design of novel elementary surface processes is important for applications in catalysis, single-molecule junctions, molecular sensors, switches, and surface-mounted molecular machines. Here we demonstrate by van der Waals inclusive density functional theory calculations that a small and relatively simple heteroaromatic compound s-triazine (C3H3N3) unexpectedly possesses five metastable states when adsorbed on the Pt(111) surface. This diversity of the adsorption states stems from an interplay between versatile molecule/surface chemical bonding and van der Waals interactions and from "softening" of the aromatic ring by nitrogen substitution, which makes folding of the aromatic ring energetically much less demanding as compared to benzene. The intricate seesaw-like surface dynamics and tunable electronic structure of s-triazine show promise for applications in molecular sensors and switches. The broad implications of our findings are demonstrated for triazine- and pyrimidine-based heteroaromatic compounds and other metal surfaces.
authors.affiliation: Department of Physics, National Research Tomsk State University , 634050 Tomsk, Russia.
authors.forename: Sergey N
authors.identifier: http://orcid.org/0000-0003-3812-3375
authors.initials: SN
authors.lastname: Filimonov
authors.affiliation: Nano Structural Materials Center, School of Materials Science and Engineering, Nanjing University of Science and Technology , Nanjing, Jiangsu 210094, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Liu
authors.affiliation: Physics and Materials Science Research Unit, University of Luxembourg , L-1511 Luxembourg.
authors.forename: Alexandre
authors.identifier: http://orcid.org/0000-0002-1012-4854
authors.initials: A
authors.lastname: Tkatchenko