Configuration-specific electronic structure of strongly interacting interfaces: TiOPc on Cu(110)

Maughan, Bret; Zahl, Percy; Sutter, Peter; Monti, Oliver L. A.

doi:10.1103/physrevb.96.235133

Cited by 9 publications

(9 citation statements)

References 60 publications

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“…With three instead of four isoindole units and meso N atoms, boron-subphthalocyanines are, so far, the only known lower homologues of phthalocyanine (Pc) molecules. Although the adsorption of numerous nonplanar Pcs has been studied extensively, − most have comparably smaller shuttlecock angles and thus do not lend themselves to direct comparison. For instance, the nearest comparable study of SnPc on Ag(111) also employing dispersion-corrected DFT reports that adsorption results in a change of 5° (from 105 to 100°) in the molecule’s shuttlecock angle when it adsorbs in a similar orientation .…”

Section: Resultsmentioning

confidence: 99%

van der Waals Interaction Activated Strong Electronic Coupling at the Interface between Chloro Boron-Subphthalocyanine and Cu(111)

et al. 2018

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In this article, we investigate the interface between shuttlecock-shaped chloro boron-subphthalocyanine molecules and the Cu(111) surface. We highlight how molecular planarization induced by van der Waals forces can fundamentally alter the interface properties and how it can enable a particularly strong hybridization between molecular and metal states. In our simulations, we start from a situation in which we disregard van der Waals forces and then introduce them gradually by rescaling the interaction parameter, thereby “pulling” the molecule toward the surface. This reveals two adsorption regimes with significantly different adsorption distances, molecular conformations, and adsorbate-induced changes of the work function. Notably, the above-mentioned massive hybridization of electronic states, also observed in photoelectron spectroscopy, is obtained solely for one of the regimes. We show that this regime is accessible only as a consequence of the planarization of the molecular backbone resulting from the van der Waals attraction between the molecule and the surface. The results of this study indicate that for certain metal–molecule combinations unusually strong interfacial electronic interactions can be triggered by van der Waals forces creating a situation that differs from the usually described cases of physisorptive and chemisorptive interactions.

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Section: Resultsmentioning

confidence: 99%

van der Waals Interaction Activated Strong Electronic Coupling at the Interface between Chloro Boron-Subphthalocyanine and Cu(111)

et al. 2018

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“…The small E 0 and narrow fwhm of the resonance are signatures of the ASK resonance and imply that "Dark" molecules act as spin-flip scattering centers embedded in the sea of silver conduction electrons. Since the Kondo effect arises due to an interaction between an unpaired spin of an impurity with the physically neighboring electron sea, 11,22,69,71 we deduce that "Dark" molecules have an unpaired spin (s = 1/ 2) while "Bright" molecules do not (s = 0). This then points to the key feature of our system: the magnetic bistability of HATCN on Ag(111), which we define as the coexistence of two nearly isoenergetic states with different magnetic configurations.…”

Section: ■ Introductionmentioning

confidence: 94%

Frontier Orbital Degeneracy: A New Concept for Tailoring the Magnetic State in Organic Semiconductor Adsorbates

Chakraborty,

Zahl,

Dai

et al. 2023

J. Phys. Chem. C

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“…All COMs discussed so far are intrinsically non-polar and therefore do not offer the possibility to tune the ELA by a permanent molecular dipole moment, whose magnitude and orientation may influence the vacuum level and thus the ELA 348,386,449,450,454,[504][505][506] . An important class of polar COMs are particular porphyrins and phthalocyanines, as they offer numerous possibilities of functionalization through substitution of the central metal atom and insertion of further heteroatoms 76,166,167,316,348,386,398,449,454,[505][506][507][508][509][510][511][512][513][514][515] . Since only a few adsorption distances have been measured for porphyrins by XSW 388,389 , we focus on Pcs.…”

Section: Core Substitutions Of Phthalocyaninesmentioning

confidence: 99%

Binding and Electronic Level Alignment of $\boldsymbolπ$-Conjugated Systems on Metals

Franco-Cañellas,

Duhm,

Gerlach

et al. 2020

Preprint

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We review the binding and energy level alignment of π-conjugated systems on metals, a field which during the last two decades has seen tremendous progress both in terms of experimental characterization as well as in the depth of theoretical understanding. Precise measurements of vertical adsorption distances and the electronic structure together with ab-initio calculations have shown that most of the molecular systems have to be considered as intermediate cases between weak physisorption and strong chemisorption. In this regime, the subtle interplay of different effects such as covalent bonding, charge transfer, electrostatic and van der Waals interactions yields a complex situation with different adsorption mechanisms. In order to establish a better understanding of the binding and the electronic level alignment of π-conjugated molecules on metals, we provide an up-to-date overview of the literature, explain the fundamental concepts as well as the experimental techniques and discuss typical case studies. Thereby, we relate the geometric with the electronic structure in a consistent picture and cover the entire range from weak to strong coupling.

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Configuration-specific electronic structure of strongly interacting interfaces: TiOPc on Cu(110)

Cited by 9 publications

References 60 publications

van der Waals Interaction Activated Strong Electronic Coupling at the Interface between Chloro Boron-Subphthalocyanine and Cu(111)

van der Waals Interaction Activated Strong Electronic Coupling at the Interface between Chloro Boron-Subphthalocyanine and Cu(111)

Frontier Orbital Degeneracy: A New Concept for Tailoring the Magnetic State in Organic Semiconductor Adsorbates

Binding and Electronic Level Alignment of $\boldsymbolπ$-Conjugated Systems on Metals

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