Cobaltocene adsorption and dissociation on Cu(111)

Choi, Jaewu; Dowben, Peter A.

doi:10.1016/j.susc.2006.05.013

Cited by 15 publications

(17 citation statements)

References 37 publications

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“…19,43,51,52 A calculated density of states was obtained by applying equal Gaussian envelopes of 1 eV width to each molecular orbital at the ground state binding energies ͑to account for the solid state broadening in photoemission͒ and then summing, together with a rigid energy shift of a typical value of 4.7 eV applied to the calculated electronic structure. 2,19,23,24,26,35,43,[51][52][53][54][55][56] The calculations do not account for photoemission and inverse photoemission matrix element effects. Furthermore, both photoemission and inverse photoemission are final state spectroscopies, so that comparison with this simple semiempirical theory, that includes neither excitations, multiconfigurational final states, matrix element effects nor finite temperature effects to ultraviolet photoemission ͑and inverse photoemission͒, must be considered as only qualitative.…”

Section: Experiments and Theorymentioning

confidence: 99%

Electronic structure and polymerization of a self-assembled monolayer with multiple arene rings

et al. 2006

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Tai, Y.; Zharnikov, M.; and Dowben, Peter A., "Electronic structure and polymerization of a self-assembled monolayer with multiple arene rings" (2006 We find evidence of intermolecular interactions for a self-assembled monolayer ͑SAM͒ formed from a large molecular adsorbate, ͓1,1Ј;4Ј,1Љ-terphenyl͔-4,4Љ-dimethanethiol, from the dispersion of the molecular orbitals with changing wave vector k. With the formation self-assembled molecular ͑SAM͒ layer, the molecular orbitals hybridize to electronic bands, with indications of significant band dispersion of the unoccupied molecular orbitals. The electronic structure is also seen to be dependent upon temperature, and cross linking between the neighbor molecules, indicating that the electronic structure may be subtly altered by changes in molecular conformation and packing.

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Section: Experiments and Theorymentioning

confidence: 99%

Electronic structure and polymerization of a self-assembled monolayer with multiple arene rings

et al. 2006

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“…[56] There have been several studies on adsorption of metallocenes and metallocene-based molecules and their formation on various surfaces. [52,54,[57][58][59] Ferrocene molecules have been investigated in more detail both experimentally [60][61][62][63][64][65][66][67] and theoretically, [52,68,69] focusing on their orientation on the substrate and interaction with it rather than their on-surface reactivity.…”

Section: Introductionmentioning

confidence: 99%

On‐Surface Synthesis of Polyferrocenylene and its Single‐Chain Conformational and Electrical Transport Properties

Santhini

Stetsovych

Ondráček

et al. 2020

Adv Funct Materials

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Unlike intrinsically conductive organic polymers, which are central to organic electronics/photovoltaics, metallopolymers contain multiple redox‐active centers allowing extra control of their intriguing properties. Ferrocene polymers are particularly attractive in this regard, but research of the iconic poly(1,1′‐ferrocenylene), a main‐chain ferrocene polymer with the most densely bound redox‐active iron centers, has practically stopped because it is an insoluble and rather inhomogeneous material. Herein, its synthesis on the Ag(111) surface is reported, based on the Ullmann coupling of 1′,1″′‐diiodo‐1,1″‐biferrocene. Conformationally flexible single‐chain nanowires up to 50 nm in length, thus overcoming the limits of conventional solution polymerization, are characterized by scanning probe microscopy techniques achieving atomic resolution. Single‐chain electrical conductivity measurements are performed in the longitudinal directions revealing apparent metal‐to‐semiconductor transition (depending on the number of ferrocene units lifted from the surface). A simple transport model is established to rationalize this observation.

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“…The spin of the metal ion is shielded from the surface by the cage formed by the two Cp rings, reducing the possibility that it will be modified substantially after adsorption. Unfortunately, the deposition of metallocenes on metallic surfaces is a difficult process [12] and, in some cases, complete dissociation of the molecule occurs [13,14].The intercalation of a graphene spacer layer between the reactive surface and the metallocene can reduce the possibility of molecular dissociation during deposition. Additionally, evidence of charge transfer at moleculegraphene-Ni(111) interfaces [15,16] and the theoretical prediction of large charge transfer from cobaltocene (CoCp 2 ) to graphene [17] would suggest that a magnetic coupling between cobaltocene and the Ni(111) surface through the graphene layer is still achievable.…”

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confidence: 99%

Graphene-mediated exchange coupling between a molecular spin and magnetic substrates

et al. 2013

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Using first-principles calculations we demonstrate sizable exchange coupling between a magnetic molecule and a magnetic substrate via a graphene layer. As a model system we consider cobaltocene (CoCp2) adsorbed on graphene deposited on Ni(111). We find that the magnetic coupling between the molecule and the substrate is antiferromagnetic and varies considerably depending on the molecule structure, the adsorption geometry, and the stacking of graphene on Ni(111). We show how this coupling can be tuned by intercalating a magnetic monolayer, e.g. Fe or Co, between graphene and Ni(111). We identify the leading mechanism responsible for the coupling to be the spatial and energy matching of the frontier orbitals of CoCp2 and graphene close to the Fermi level, and we demonstrate the role of graphene as an electronic decoupling layer, yet allowing spin communication between molecule and substrate.PACS numbers: 71.15. Mb, 75.50.Xx, 81.05.ue The emerging field of organic spintronics capitalizes on the novel functionalities achieved when organic molecules are adsorbed on magnetic substrates. The ability to manipulate and tune these functionalities is an important goal. Several problems remain however, before such systems can be incorporated into new technological devices. One in particular is the capability to adsorb molecules on surfaces without any detrimental effects being caused to either the structural or magnetic properties of the molecule. For this reason it is vital to choose molecules with maximum structural robustness upon adsorption [1][2][3]. To this end, the phthalocyanine and porphyrin families are popular choices due to their planar geometry [4][5][6][7][8][9]. However, in some cases, the strong interaction between the metal ion of such flat molecules and the substrate can modify its electronic states and even quench its magnetic moment [10].The use of non-planer molecules, such as metallocenes, can minimize this effect. Metallocenes are composed of a 3d transition-metal ion sandwiched between two cyclopentadienyls (Cp). Depending on the metal ion species, both non-magnetic and paramagnetic behavior can be found [11]. The spin of the metal ion is shielded from the surface by the cage formed by the two Cp rings, reducing the possibility that it will be modified substantially after adsorption. Unfortunately, the deposition of metallocenes on metallic surfaces is a difficult process [12] and, in some cases, complete dissociation of the molecule occurs [13,14].The intercalation of a graphene spacer layer between the reactive surface and the metallocene can reduce the possibility of molecular dissociation during deposition. Additionally, evidence of charge transfer at moleculegraphene-Ni(111) interfaces [15,16] and the theoretical prediction of large charge transfer from cobaltocene (CoCp 2 ) to graphene [17] would suggest that a magnetic coupling between cobaltocene and the Ni(111) surface through the graphene layer is still achievable.In this Letter, we predict, by first principles electronic structure metho...

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Cobaltocene adsorption and dissociation on Cu(111)

Cited by 15 publications

References 37 publications

Electronic structure and polymerization of a self-assembled monolayer with multiple arene rings

Electronic structure and polymerization of a self-assembled monolayer with multiple arene rings

On‐Surface Synthesis of Polyferrocenylene and its Single‐Chain Conformational and Electrical Transport Properties

Graphene-mediated exchange coupling between a molecular spin and magnetic substrates

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