---
res:
  bibo_abstract:
  - Using scanning tunneling microscope break-junction experiments and a new first-principles
    approach to conductance calculations, we report and explain low-bias charge transport
    behavior of four types of metal–porphyrin–gold molecular junctions. A nonequilibrium
    Green’s function approach based on self-energy corrected density functional theory
    and optimally tuned range-separated hybrid functionals is developed and used to
    understand experimental trends quantitatively. Importantly, due to the localized
    d states of the porphyrin molecules, hybrid functionals are essential for explaining
    measurements; standard semilocal functionals yield qualitatively incorrect results.
    Comparing directly with experiments, we show that the conductance can change by
    nearly a factor of 2 when different metal cations are used, counter to trends
    expected from gas-phase ionization energies which are relatively unchanged with
    the metal center. Our work explains the sensitivity of the porphyrin conductance
    with the metal center via a detailed and quantitative portrait of the interface
    electronic structure and provides a new framework for understanding transport
    quantitatively in complex junctions involving molecules with localized d states
    of relevance to light harvesting and energy conversion.@eng
  bibo_authorlist:
  - foaf_Person:
      foaf_givenName: Zhen-Fei
      foaf_name: Liu, Zhen-Fei
      foaf_surname: Liu
  - foaf_Person:
      foaf_givenName: Sujun
      foaf_name: Wei, Sujun
      foaf_surname: Wei
  - foaf_Person:
      foaf_givenName: Hongsik
      foaf_name: Yoon, Hongsik
      foaf_surname: Yoon
  - foaf_Person:
      foaf_givenName: Olgun
      foaf_name: Adak, Olgun
      foaf_surname: Adak
  - foaf_Person:
      foaf_givenName: Ingrid
      foaf_name: Ponce, Ingrid
      foaf_surname: Ponce
  - foaf_Person:
      foaf_givenName: Yivan
      foaf_name: Jiang, Yivan
      foaf_surname: Jiang
  - foaf_Person:
      foaf_givenName: Woo-Dong
      foaf_name: Jang, Woo-Dong
      foaf_surname: Jang
  - foaf_Person:
      foaf_givenName: Luis M.
      foaf_name: Campos, Luis M.
      foaf_surname: Campos
  - foaf_Person:
      foaf_givenName: Latha
      foaf_name: Venkataraman, Latha
      foaf_surname: Venkataraman
      foaf_workInfoHomepage: http://www.librecat.org/personId=9ebb78a5-cc0d-11ee-8322-fae086a32caf
    orcid: 0000-0002-6957-6089
  - foaf_Person:
      foaf_givenName: Jeffrey B.
      foaf_name: Neaton, Jeffrey B.
      foaf_surname: Neaton
  bibo_doi: 10.1021/nl5025062
  bibo_issue: '9'
  bibo_volume: 14
  dct_date: 2014^xs_gYear
  dct_isPartOf:
  - http://id.crossref.org/issn/1530-6984
  - http://id.crossref.org/issn/1530-6992
  dct_language: eng
  dct_publisher: American Chemical Society@
  dct_title: Control of single-molecule junction conductance of porphyrins via a transition-metal
    center@
  fabio_hasPubmedId: '25111197'
...