Unraveling the molecular conformations of a single ruthenium complex adsorbed on the Ag(111) surface by calculations

Youness Benjalal (1) , Jacques Bonvoisin (2) , Xavier Bouju (2)

1 USMS - Université Sultan Moulay Slimane
2 CEMES-GNS - Groupe NanoSciences

The tris(dibenzoylmethanato)ruthenium (Ru(dbm)3) molecule has recently been characterized by scanning tunneling microscopy (STM) experiments upon adsorption on Ag(111). The adsorbed Ru(dbm)3 molecule shows two conformations with respect to the [1-10] direction of the substrate, one with a three-lobed feature and the other one with a bi-lobed structure. For each of these structures, the molecule can take two geometries (states). Molecular mechanics calculations in a semi-empirical framework and STM calculated images reveal that these states on the substrate originate from the enantiomer of the Ru(dbm)3 molecule in the case of three-lobed structure and from the rotation of the two phenyls in the top dbm moities for the bi-lobed form.

Mots clés: Ruthenium complex; STM scanning tunneling microscopy; Molecular mechanics calculations; Diketonates

Domaines: Chimie-Physique [physics.chem-ph]; Chimie de coordination

Youness Benjalal, Jacques Bonvoisin, Xavier Bouju. Unraveling the molecular conformations of a single ruthenium complex adsorbed on the Ag(111) surface by calculations. Physical Chemistry Chemical Physics, 2019, 21 (19), pp.10022 - 10027. ⟨10.1039/C9CP01244C⟩. ⟨hal-02117450⟩