Issue 19, 2019

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

Abstract

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[1 with combining macron]0] 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.

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

Article information

Article type
Paper
Submitted
04 Mar 2019
Accepted
22 Apr 2019
First published
24 Apr 2019

Phys. Chem. Chem. Phys., 2019,21, 10022-10027

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

Y. Benjalal, J. Bonvoisin and X. Bouju, Phys. Chem. Chem. Phys., 2019, 21, 10022 DOI: 10.1039/C9CP01244C

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