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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.

Analysis of institutional authors

Bastante, PabloAuthorAgrait, NicolasCorresponding Author

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September 8, 2024
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The Conductance and Thermopower Behavior of Pendent Trans-Coordinated Palladium(II) Complexes in Single-Molecule Junctions

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

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

Affiliations

Univ Autonoma Madrid, Dept Fis Mat Condensada C 3, E-28049 Madrid, Spain - Author
Univ Autonoma Madrid, Inst Univ Ciencia Mat Nicolas Cabrera, E-28049 Madrid, Spain - Author
Univ Durham, Dept Chem, Durham DH1 3LE, England - Author
Univ Lancaster, Dept Phys, Lancaster LA1 4YB, England - Author
Univ Zaragoza, CSIC, Inst Nanociencia & Mat Aragon INMA, Zaragoza 50009, Spain - Author
Univ Zaragoza, Dept Quim Fis, Zaragoza 50009, Spain - Author
Univ Zaragoza, Lab Microscopias Avanzadas LMA, Zaragoza 50018, Spain - Author
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Abstract

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.

Keywords

GraphenQuantum interferenceStructural-characterization

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal ACS Omega due to its progression and the good impact it has achieved in recent years, according to the agency Scopus (SJR), it has become a reference in its field. In the year of publication of the work, 2024 there are still no calculated indicators, but in 2023, it was in position , thus managing to position itself as a Q1 (Primer Cuartil), in the category Chemical Engineering (Miscellaneous).

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-10-03:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 2.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 2 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 1.85.
  • The number of mentions on the social network X (formerly Twitter): 3 (Altmetric).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.
  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: https://repositorio.uam.es/handle/10486/715626

Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: United Kingdom.

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (BASTANTE FLORES, PABLO) and Last Author (AGRAIT DE LA PUENTE, MARIO NICOLAS).

the author responsible for correspondence tasks has been AGRAIT DE LA PUENTE, MARIO NICOLAS.