RT Journal Article
T1 Jumping Dynamics of Cyanomethyl Radicals on Corrugated Graphene/Ru(0001) Substrates
A1 Pisarra, Michele
A1 Navarro, Juan Jesús
A1 Díaz Blanco, Cristina
A1 Calleja, Fabián
A1 Vázquez de Parga, Amadeo L.
A1 Martín, Fernando
AB Graphene adsorbed on Ru(0001) has been widely used as a template for adsorbing and isolating molecules, assembling organic-molecule structures with desired geometric and electronic properties and even inducing chemical reactions that are challenging to achieve in the gas phase. To fully exploit the potential of this substrate, for example, by being able to tune a graphene-based catalyst to perform optimally under specific conditions, it is crucial to understand the factors and mechanisms governing the molecule−substrate interaction. To contribute to this effort, we have conducted a combined experimental and theoretical study of the adsorption of cyanomethyl radicals (−CH2CN) on this substrate below room temperature by performing scanning tunneling microscopy experiments and density functional theory simulations. The main result is the observation that some −CH2CN molecules can jump back and forth between adsorption sites, while such dynamics is not seen above room temperature. We interpret this finding as the consequence of the molecules being adsorbed on a secondary adsorption configuration in which they are bound to the surface through the nitrogen atom. This secondary configuration is much less stable than the primary one, in which the molecule is bound through the −CH2 carbon atom due to an sp2-to-sp3 hybridization transition. The secondary configuration adsorption is achieved only when the cyanomethyl radical is deposited at low temperature. Increasing the substrate temperature provides the molecule with enough energy to reach the most stable adsorption configuration, thereby preventing the jumping.
PB American Chemical Society
YR 2024
FD 2024-12-05
LK https://hdl.handle.net/20.500.14352/118740
UL https://hdl.handle.net/20.500.14352/118740
LA eng
NO Michele Pisarra, Juan Jesús Navarro, Cristina Díaz, Fabian Calleja, Amadeo L. Vázquez de Parga, and Fernando Martín. J. Phys. Chem. C 2024, 128, 21408−21414
NO Ministerio de Ciencia e Innovación
NO Consejo Europeo de Investigación
NO Unión Europea
DS Docta Complutense
RD 8 abr 2025