Journal
CHEMICAL COMMUNICATIONS
Volume 48, Issue 57, Pages 7143-7145Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cc32462h
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Funding
- CNRS
- Ministere de la Recherche (Paris)
- Center of Computational Research at SUNY Buffalo
- [DMR-0747704]
- [DMR-0213808]
- [CHE-0909580]
- [EPS-1004094]
- Division Of Materials Research [0747704] Funding Source: National Science Foundation
- Office Of The Director [1004094] Funding Source: National Science Foundation
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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.
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