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R.J.D., R.J.S., P.B., N.A., and M.R.B. acknowledge funding from EC H2020 FET Open project grant agreement number 767187 "QuIET". P.C. and S.M. thank PID2022-141433OB-I00 funded by MCIN/AEI/10.13039/501100011033 and by "ERDF A way of making Europe" and TED2021-131318B-I00 funded by MCIN/EI/10.13039/501100011033/and Union Europea NextGenerationEU/PRTR as well as Gobierno de Aragon-FEDER (Construyendo Europa desde Aragon) for funding the research groups Platon (E31_23R). C.J.L. acknowledges support from the EPSRC Programme Grant "QMol" EP/X026876/1. W.A.M. acknowledges support and computational guidance from Dr. Iain Grace. N.A. acknowledges funding from the Comunidad de Madrid NANOMAGCOST-CM (P2018/NMT-4321) and from the Spanish Ministry of Science and Innovation through grants PID2020-114880GB-I00 and the "Maria de Maeztu" Programme for Units of Excellence in R&D (CEX2018-000805-M). P.B. acknowledges financial support from Spanish MICINN ref PRE2019-091388.

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The Conductance and Thermopower Behavior of Pendent Trans-Coordinated Palladium(II) Complexes in Single-Molecule Junctions

Publicado en:ACS Omega. 9 (36): 38303-38312 - 2024-08-28 9(36), DOI: 10.1021/acsomega.4c06475

Autores: Bastante P; Davidson RJ; Al Malki W; Salthouse RJ; Cea P; Martin S; Batsanov AS; Lambert CJ; Bryce MR; Agrait N

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The present work provides insight into the effect of connectivity within isomeric 1,2-bis(2-pyridylethynyl)benzene (bpb) palladium complexes on their electron transmission properties within gold|single-molecule|gold junctions. The ligands 2,2 '-((4,5-bis(hexyloxy)-1,2-phenylene)bis(ethyne-2,1-diyl))bis(4-(methylthio)pyridine) (Lm ) and 6,6 '-((4,5-bis(hexyloxy)-1,2-phenylene)bis(ethyne-2,1-diyl))bis(3-(methylthio)pyridine) (Lp ) were synthesized and coordinated with PdCl2 to give the trans-Pd(Lm or p )Cl2 complexes. X-ray photoelectron spectroscopy (XPS) measurements shed light on the contacting modes of the molecules in the junctions. A combination of scanning tunneling microscopy-break junction (STM-BJ) measurements and density functional theory (DFT) calculations demonstrate that the typical lower conductance of meta- compared with para-connected isomers in a molecular junction was suppressed upon metal coordination. Simultaneously there was a modest increase in both conductance and Seebeck coefficient due to the contraction of the HOMO-LUMO gap upon metal coordination. It is shown that the low Seebeck coefficient is primarily a consequence of how the resonances shift relative to the Fermi energy.

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