Charge-Transfer-Induced Isomerization of DCNQI on Cu(100)

Urban, Christian; Wang, Yang; Fernáncdez, Jonathan Rodríguez; Herranz, M. Ángeles; Alcamı́, Manuel; Martı́n, Nazario; Martı́n, Fernando; Gallego, José M.; Otero, Roberto; Miranda, Rodolfo

doi:10.1021/jp508458y

Cited by 3 publications

(3 citation statements)

References 36 publications

(71 reference statements)

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“…After trying different geometries, this is the highest binding energy that can be obtained for a 2D free-standing layer of DCNQI molecules. A very similar arrangement is obtained when DCNQI is deposited onto the Cu(100) surface when the substrate is held at room temperature …”

Section: Resultssupporting

confidence: 60%

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Thermal Transition from a Disordered, 2D Network to a Regular, 1D, Fe(II)–DCNQI Coordination Network

et al. 2016

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We report the formation of an Fe−DCNQI (DCNQI = dicyano-p-quinodiimine) coordination network on the Ag(111) surface, where the Fe atoms are 4-fold coordinated in a square-planar geometry with the N atoms of the cyano groups. Depending on the formation temperature, the coordination network can be a two-dimensional arrangement of Fe atoms in a hexagonal lattice joined by DCNQI molecules in an apparent random way, or a set of 1D chains bound together by hydrogen bonds, but with the Fe atoms maintaining the same hexagonal lattice. The electronic structure of this network is studied by a combination of photoemission spectroscopy and theoretical calculations based on the density functional theory. In particular, we show that the oxidation state of the Fe atoms in this 1D arrangement is +2, which has been compared with the atomic charges values obtained from first-principles calculations.

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Section: Resultssupporting

confidence: 60%

“…A very similar arrangement is obtained when DCNQI is deposited onto the Cu(100) surface when the substrate is held at room temperature. 35 After depositing ∼0.1 ML of Fe at room temperature on this surface, a number of islands appear on the surface (Figure 2).…”

Section: ■ Introductionmentioning

confidence: 99%

Thermal Transition from a Disordered, 2D Network to a Regular, 1D, Fe(II)–DCNQI Coordination Network

et al. 2016

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“…When organic molecules adsorb on a metal surface, a number of processes such as molecular conformational changes, , substrate reconstructions, , or chemical reaction pathways are related to the realignment of the electronic levels at the interface. In general, these are accompanied by a redistribution of charges, for which several theoretical models have been developed depending on the strength of interaction between the adsorbate and the substrate. − Regardless of the model, two factors can intuitively be identified when focusing on organic acceptors, i.e., molecules likely to uptake electrons.…”

Section: Introductionmentioning

confidence: 99%

Demonstrating the Impact of the Adsorbate Orientation on the Charge Transfer at Organic–Metal Interfaces

et al. 2021

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Charge-transfer processes at molecule–metal interfaces play a key role in tuning the charge injection properties in organic-based devices and thus, ultimately, the device performance. Here, the metal’s work function and the adsorbate’s electron affinity are the key factors that govern the electron transfer at the organic/metal interface. In our combined experimental and theoretical work, we demonstrate that the adsorbate’s orientation may also be decisive for the charge transfer. By thermal cycloreversion of diheptacene isomers, we manage to produce highly oriented monolayers of the rodlike, electron-acceptor molecule heptacene on a Cu(110) surface with molecules oriented either along or perpendicular to the close-packed metal rows. This is confirmed by scanning tunneling microscopy (STM) images as well as by angle-resolved ultraviolet photoemission spectroscopy (ARUPS). By utilizing photoemission tomography momentum maps, we show that the lowest unoccupied molecular orbital (LUMO) is fully occupied and also, the LUMO + 1 gets significantly filled when heptacene is oriented along the Cu rows. Conversely, for perpendicularly aligned heptacene, the molecular energy levels are shifted significantly toward the Fermi energy, preventing charge transfer to the LUMO + 1. These findings are fully confirmed by our density functional calculations and demonstrate the possibility to tune the charge transfer and level alignment at organic–metal interfaces through the adjustable molecular alignment.

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Electronic, structural and chemical effects of charge-transfer at organic/inorganic interfaces

Otero

Parga

Gallego

2017

Surface Science Reports

184

158

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Charge-Transfer-Induced Isomerization of DCNQI on Cu(100)

Cited by 3 publications

References 36 publications

Thermal Transition from a Disordered, 2D Network to a Regular, 1D, Fe(II)–DCNQI Coordination Network

Thermal Transition from a Disordered, 2D Network to a Regular, 1D, Fe(II)–DCNQI Coordination Network

Demonstrating the Impact of the Adsorbate Orientation on the Charge Transfer at Organic–Metal Interfaces

Electronic, structural and chemical effects of charge-transfer at organic/inorganic interfaces

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