---
res:
  bibo_abstract:
  - Gold–dithiol molecular junctions have been studied both experimentally and theoretically.
    However, the nature of the gold–thiolate bond as it relates to the solvent has
    seldom been investigated. It is known that solvents can impact the electronic
    structure of single-molecule junctions, but the correlation between the solvent
    and dithiol-linked single-molecule junction conductance is not well understood.
    We study molecular junctions formed with thiol-terminated phenylenes from both
    1-chloronaphthalene and 1-bromonaphthalene solutions. We find that the most probable
    conductance and the distribution of conductances are both affected by the solvent.
    First-principles calculations show that junction conductance depends on the binding
    configurations (adatom, atop, and bridge) of the thiolate on the Au surface, as
    has been shown previously. More importantly, we find that brominated solvents
    can restrict the binding of thiols to specific Au sites. This mechanism offers
    new insight into the effects of the solvent environment on covalent bonding in
    molecular junctions.@eng
  bibo_authorlist:
  - foaf_Person:
      foaf_givenName: Johnson
      foaf_name: Dalmieda, Johnson
      foaf_surname: Dalmieda
  - foaf_Person:
      foaf_givenName: Wanzhuo
      foaf_name: Shi, Wanzhuo
      foaf_surname: Shi
  - foaf_Person:
      foaf_givenName: Liang
      foaf_name: Li, Liang
      foaf_surname: Li
  - 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
  bibo_doi: 10.1021/acs.nanolett.3c04058
  bibo_issue: '2'
  bibo_volume: 24
  dct_date: 2024^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: Solvent-mediated modulation of the Au–S bond in dithiol molecular junctions@
  fabio_hasPubmedId: '38175934'
...