Donor/Acceptor Properties of Aromatic Molecules in Complex Metal–Molecule Interfaces

Yan-Ling Zhao, Weihua Wang, Fei Qi, Jian-Fu Li, Guowen Kuang, Rui-Qin Zhang, Nian Lin, M. A. van Hove*

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

12 Citations (Scopus)
16 Downloads (Pure)


We present a comparative study, combining density functional theory with scanning tunneling microscopy/spectroscopy, of two aromatic molecules bonded with a variable number of Cu adatom(s) on a Cu(111) surface. The two molecules, 1,3,5-tris(pyridyl)benzene (TPyB) and 1,3,5-tris(4-radical-phenyl)benzene (TPB), possess the same aromatic backbone but bond weakly versus strongly to Cu with different terminal groups, respectively. We find that TPyB and TPB exhibit, respectively, small versus large charge transfers between the surface and the molecule; this contrast results in opposite shifts in the calculated density of states distributions and thus explains the opposite STS peak shifts observed in our experiments. The two molecules exhibit weak donor versus strong acceptor characters. This work provides a fundamental understanding, on a single-molecule level, of the principle that selecting specific functional groups can effectively and intentionally modify the molecular electronic properties in a wider class of molecule-metal interfaces.

Original languageEnglish
Pages (from-to)451-458
Number of pages8
Issue number2
Early online date5 Jan 2017
Publication statusPublished - Jan 2017

Scopus Subject Areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry


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