Organometallic sandwich complexes are versatile molecular systems that have been recently employed for single-molecule manipulation and spin sensing experiments. Among related organometallic compounds, the mixed-sandwich S = 1/2 complex (eta(8)-cyclooctatetraene)(eta(5)-cyclopentadienyl)titanium, here [CpTi(cot)], has attracted interest as a spin qubit because of the long coherence time. Here the structural and chemical properties of [CpTi(cot)] on Au(111) are investigated at the monolayer level by experimental and computational methods. Scanning tunneling microscopy suggests that adsorption occurs in two molecular orientations, lying and standing, with a 3:1 ratio. XPS data evidence that a fraction of the molecules undergo partial electron transfer to gold, while our computational analysis suggests that only the standing molecules experience charge delocalization toward the surface. Such a phenomenon depends on intermolecular interactions that stabilize the molecular packing in the monolayer. This orientation dependent molecule-surface hybridization opens exciting perspectives for selective control of the molecule-substrate spin delocalization in hybrid interfaces.

Mixed-sandwich titanium(III) qubits on Au(111): electron delocalization ruled by molecular packing / Briganti, Matteo; Serrano, Giulia; Poggini, Lorenzo; Sorrentino, Andrea Luigi; Cortigiani, Brunetto; De Camargo, Luana Carol; Soares, Jaísa Fernandes; Motta, Alessandro; Caneschi, Andrea; Mannini, Matteo; Totti, Federico; Sessoli, Roberta. - In: NANO LETTERS. - ISSN 1530-6984. - 22:21(2022), pp. 8626-8632. [10.1021/acs.nanolett.2c03161]

Mixed-sandwich titanium(III) qubits on Au(111): electron delocalization ruled by molecular packing

Motta, Alessandro;
2022

Abstract

Organometallic sandwich complexes are versatile molecular systems that have been recently employed for single-molecule manipulation and spin sensing experiments. Among related organometallic compounds, the mixed-sandwich S = 1/2 complex (eta(8)-cyclooctatetraene)(eta(5)-cyclopentadienyl)titanium, here [CpTi(cot)], has attracted interest as a spin qubit because of the long coherence time. Here the structural and chemical properties of [CpTi(cot)] on Au(111) are investigated at the monolayer level by experimental and computational methods. Scanning tunneling microscopy suggests that adsorption occurs in two molecular orientations, lying and standing, with a 3:1 ratio. XPS data evidence that a fraction of the molecules undergo partial electron transfer to gold, while our computational analysis suggests that only the standing molecules experience charge delocalization toward the surface. Such a phenomenon depends on intermolecular interactions that stabilize the molecular packing in the monolayer. This orientation dependent molecule-surface hybridization opens exciting perspectives for selective control of the molecule-substrate spin delocalization in hybrid interfaces.
2022
density functional theory; molecular packing; molecule/surface interactions; organometallic sandwich compounds; scanning tunneling microscopy; X-ray photoelectron spectroscopy
01 Pubblicazione su rivista::01a Articolo in rivista
Mixed-sandwich titanium(III) qubits on Au(111): electron delocalization ruled by molecular packing / Briganti, Matteo; Serrano, Giulia; Poggini, Lorenzo; Sorrentino, Andrea Luigi; Cortigiani, Brunetto; De Camargo, Luana Carol; Soares, Jaísa Fernandes; Motta, Alessandro; Caneschi, Andrea; Mannini, Matteo; Totti, Federico; Sessoli, Roberta. - In: NANO LETTERS. - ISSN 1530-6984. - 22:21(2022), pp. 8626-8632. [10.1021/acs.nanolett.2c03161]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1662670
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