title: Single-Molecule Conductance Studies of Organometallic Complexes Bearing 3-Thienyl Contacting Groups.
abstract: The compounds and complexes 1,4-C6H4(C≡C-cyclo-3-C4H3S)2(2), trans-[Pt(C≡C-cyclo-3-C4H3S)2(PEt3)2] (3), trans-[Ru(C≡C-cyclo-3-C4H3S)2(dppe)2] (4; dppe=1,2-bis(diphenylphosphino)ethane) and trans-[Ru(C≡C-cyclo-3-C4H3S)2{P(OEt)3}4] (5) featuring the 3-thienyl moiety as a surface contacting group for gold electrodes have been prepared, crystallographically characterised in the case of 3-5 and studied in metal|molecule|metal junctions by using both scanning tunnelling microscope break-junction (STM-BJ) and STM-I(s) methods (measuring the tunnelling current (I) as a function of distance (s)). The compounds exhibit similar conductance profiles, with a low conductance feature being more readily identified by STM-I(s) methods, and a higher feature by the STM-BJ method. The lower conductance feature was further characterised by analysis using an unsupervised, automated multi-parameter vector classification (MPVC) of the conductance traces. The combination of similarly structured HOMOs and non-resonant tunnelling mechanism accounts for the remarkably similar conductance values across the chemically distinct members of the family 2-5.
authors.affiliation: School of Chemistry and Biochemistry, University of Western Australia, 35 Stirling Highway, Crawley, 6009, WA, Australia.
authors.forename: Sören
authors.initials: S
authors.lastname: Bock
authors.affiliation: Department of Physics, Lancaster University, Lancaster, LA1 4YB, UK.|Department of Laser Physics, Women Faculty of Science, Babylon University, Iraq.
authors.forename: Oday A
authors.initials: OA
authors.lastname: Al-Owaedi
authors.affiliation: School of Chemistry and Biochemistry, University of Western Australia, 35 Stirling Highway, Crawley, 6009, WA, Australia.|Department of Chemistry, Durham University, South Rd., Durham, DH1 3LE, UK.
authors.forename: Samantha G
authors.initials: SG
authors.lastname: Eaves
authors.affiliation: Department of Chemistry, University of Liverpool, Crown St., Liverpool, L69 7ZD, UK.
authors.forename: David C
authors.initials: DC
authors.lastname: Milan
authors.affiliation: Department of Chemistry, Imperial College London, London, SW7 2AZ, UK.
authors.forename: Mario
authors.initials: M
authors.lastname: Lemmer
authors.affiliation: School of Chemistry and Biochemistry, University of Western Australia, 35 Stirling Highway, Crawley, 6009, WA, Australia.|Centre for Microscopy, Characterisation and Analysis, University of Western Australia, Crawley, Western Australia, 6009, Australia.
authors.forename: Brian W
authors.initials: BW
authors.lastname: Skelton
authors.affiliation: Departamento de Química Física, Facultad de Ciencias, Universidad de Zaragoza, 50009, Zaragoza, Spain.|Instituto de Nanociencia de Aragón (INA) y Laboratorio de Microscopias, Avanzadas (LMA), Edificio I+D Campus Rio Ebro, Universidad de Zaragoza, C/Mariano Esquillor, s/n, 50018, Zaragoza, Spain.|Departamento de Física, Escuela Politécnica Nacional, Av. Ladrón de Guevara, E11-253, 170525, Quito, Ecuador.
authors.forename: Henrry M
authors.initials: HM
authors.lastname: Osorio
authors.affiliation: Department of Chemistry, University of Liverpool, Crown St., Liverpool, L69 7ZD, UK.
authors.forename: Richard J
authors.identifier: http://orcid.org/0000-0002-1446-8275
authors.initials: RJ
authors.lastname: Nichols
authors.affiliation: Department of Chemistry, University of Liverpool, Crown St., Liverpool, L69 7ZD, UK.
authors.forename: Simon J
authors.identifier: http://orcid.org/0000-0003-3518-9061
authors.initials: SJ
authors.lastname: Higgins
authors.affiliation: Departamento de Química Física, Facultad de Ciencias, Universidad de Zaragoza, 50009, Zaragoza, Spain.|Instituto de Nanociencia de Aragón (INA) y Laboratorio de Microscopias, Avanzadas (LMA), Edificio I+D Campus Rio Ebro, Universidad de Zaragoza, C/Mariano Esquillor, s/n, 50018, Zaragoza, Spain.
authors.forename: Pilar
authors.identifier: http://orcid.org/0000-0002-4729-9578
authors.initials: P
authors.lastname: Cea
authors.affiliation: Department of Chemistry, Imperial College London, London, SW7 2AZ, UK.
authors.forename: Nicholas J
authors.initials: NJ
authors.lastname: Long
authors.affiliation: Department of Chemistry, Imperial College London, London, SW7 2AZ, UK.
authors.forename: Tim
authors.identifier: http://orcid.org/0000-0001-6085-3206
authors.initials: T
authors.lastname: Albrecht
authors.affiliation: Departamento de Química Física, Facultad de Ciencias, Universidad de Zaragoza, 50009, Zaragoza, Spain.|Instituto de Ciencias de Materiales de Aragón (ICMA), Universidad de Zaragoza-CSIC, 50009, Zaragoza, Spain.
authors.forename: Santiago
authors.identifier: http://orcid.org/0000-0001-9193-3874
authors.initials: S
authors.lastname: Martín
authors.affiliation: Department of Physics, Lancaster University, Lancaster, LA1 4YB, UK.
authors.forename: Colin J
authors.initials: CJ
authors.lastname: Lambert
authors.affiliation: School of Chemistry and Biochemistry, University of Western Australia, 35 Stirling Highway, Crawley, 6009, WA, Australia.
authors.forename: Paul J
authors.identifier: http://orcid.org/0000-0003-1136-2296
authors.initials: PJ
authors.lastname: Low
keywords: contacting group; density functional calculation; organometallic chemistry; scanning tunneling microscopy; single-molecule conductors