Citation: Chang Liu, Jianbo Li, Yijia Wang, Chenguang Liu, Sylvain Pitie, Mahamadou Seydou, Chun Zhao, Paul J. Low, Yannick J. Dappe, Li Yang. Metallocene-based molecule junctions: Electron transport across Au||Au and Au||graphene electrodes[J]. Chinese Chemical Letters, ;2026, 37(5): 111811. doi: 10.1016/j.cclet.2025.111811 shu

Metallocene-based molecule junctions: Electron transport across Au||Au and Au||graphene electrodes

Chang Liu ^{a, c} ,
Jianbo Li ^{a, c} ,
Yijia Wang ^{a, c} ,
Chenguang Liu ^{b, d} ,
Sylvain Pitie ^e ,
Mahamadou Seydou ^f ,
Chun Zhao ^{b, g} ,
Paul J. Low ^h ,
Yannick J. Dappe ^k ,
Li Yang ^{a, b, *,}

a.
Department of Chemistry and Materials Science, School of Science, Xi'an-Jiaotong Liverpool University, Suzhou 215123, China
b.
Advanced Research Materials Center (AMRC), Xi'an Jiaotong-Liverpool University, Suzhou 215123, China
c.
Department of Chemistry, University of Liverpool, Liverpool, L69 7ZD, United Kingdom
d.
School of Robotics, Xi'an-Jiaotong Liverpool University, Suzhou 215123, China
e.
Applied Quantum Chemistry Group, University of Poitiers, Poitiers, CNRS, 86073, France
f.
ITODYS, Paris Cité University, Paris, 75205 Paris Cedex 13, France
g.
Department of Electrical and Electronic Engineering, Xi'an-Jiaotong Liverpool University, Suzhou 215123, China
h.
School of Molecular Sciences, University of Western Australia, Crawley, 6009, WA, Australia
k.
Université Paris-Saclay, CNRS, Centre de Nanosciences et de Nanotechnologies, 91120, Palaiseau, France

li.yang@xjtlu.edu.cn

Received Date: 2 April 2025
Revised Date: 6 September 2025
Accepted Date: 8 September 2025
Available Online: 9 September 2025

Figures(4)

Metallocenes are a wide family of organometallic compounds, in which two cyclopentadienyl ligands "sandwich" a metal ion, M(η⁵-C₅R₅)₂, and have considerable potential for use as components in molecular electronics applications. Here we have studied the electronic transport properties of the matallocenes MCp₂ (M = V, Cr, Mn, Fe, Co, Ni, Ru; Cp = η⁵-C₅H₅) and MCp*₂ (M = Mn, Fe, Co; Cp* = η⁵-C₅Me₅). Molecular junctions have been fabricated using either two gold, or one gold and one graphene electrode(s), giving rise to single-molecule conductance values of the order of -4 to -3 log(G/G₀)) depending on both the nature of the metallocene and the electrode materials. Calculations on model junctions at the density functional theory level of theory reveal significant charge transfer from the metallocene to the junction electrodes and changes in the nature of the primary charge transport pathways in response to the nature of the metal, supporting ligands, molecular oxidation state and electrode composition.
- Single molecular electronics,
- Graphene contacts,
- Metallocene,
- Density functional theory,
- STM
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