Dipole driven bonding schemes of quinonoid zwitterions on surfaces

Donna A. Kunkel, Scott Simpson, Justin Nitz, Geoffrey A. Rojas, Eva Zurek, Lucie Routaboul, Bernard Doudin, Pierre Braunstein, Peter A. Dowben, Axel Enders

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

Abstract

The permanent dipole of quinonoid zwitterions changes significantly when the molecules adsorb on Ag(111) and Cu(111) surfaces. STM reveals that sub-monolayers of adsorbed molecules can exhibit parallel dipole alignment on Ag(111), in strong contrast with the antiparallel ordering prevailing in the crystalline state and retrieved on Cu(111) surfaces, which minimizes the dipoles electrostatic interaction energy. DFT shows that the rearrangement of electron density upon adsorption is a result of donation from the molecular HOMO to the surface, and back donation to the LUMO with a concomitant charge transfer that effectively reduces the overall charge dipole.

Original languageEnglish (US)
Pages (from-to)7143-7145
Number of pages3
JournalChemical Communications
Volume48
Issue number57
DOIs
StatePublished - Jun 20 2012

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