Molecular Seesaw: Intricate Dynamics and Versatile Chemistry of Heteroaromatics on Metal Surfaces
| Autor: | Alexandre Tkatchenko, Wei Liu, S. N. Filimonov |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Chemistry
молекулярные качели 02 engineering and technology Electronic structure гетероароматические соединения 010402 general chemistry 021001 nanoscience & nanotechnology Ring (chemistry) 01 natural sciences Molecular machine поверхностные процессы 0104 chemical sciences Folding (chemistry) symbols.namesake chemistry.chemical_compound Computational chemistry symbols Molecule General Materials Science Density functional theory Physical and Theoretical Chemistry van der Waals force 0210 nano-technology металлические поверхности Triazine |
| Zdroj: | The journal of physical chemistry letters. 2017. Vol. 8, № 6. P. 1235-1240 |
| ISSN: | 1948-7185 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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