Journal
NANO LETTERS
Volume 22, Issue 21, Pages 8626-8632Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.2c03161
Keywords
scanning tunneling microscopy; X-ray photoelectron spectroscopy; density functional theory; molecular packing; organometallic sandwich compounds; molecule/surface interactions
Categories
Funding
- The European COST Action [CA15128]
- Quantera ERA-NET cofund project SUMO
- FETOPEN project FATMOLS [GA 862893]
- Italian MIUR for Progetto Dipartimenti di Eccellenza 2018-2022 [B96C1700020008]
- Fondazione Cassa di Risparmio di Firenze for SPIN-E2 project [2020.1634]
- Fondazione Cassa di Risparmio di Firenze
- CNPq (Conselho Nacional de Desenvolvimento Cientifico e Tecnologico) [308426/2016-9, 314581/2020-0]
- CAPES (Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior) [001]
- PrInt/CAPES-UFPR Internationalization Program
- European Union [CUP B83C22002830001]
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In this study, the structural and chemical properties of [CpTi(cot)] on Au(111) were investigated using experimental and computational methods. It was found that the adsorbed molecules have two orientations, with the standing ones experiencing charge delocalization towards the surface. This orientation-dependent molecule-surface hybridization opens up possibilities for selective control of molecule-substrate spin delocalization in hybrid interfaces.
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.
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