Adsorption geometry and electronic properties of flat-lying monolayers of tetracene on the Ag(111) surface

Зайцев, Н. Л.; Nechaev, I. A.; Höfer, U.; Chulkov, Eugene V.

doi:10.1103/physrevb.94.155452

Cited by 7 publications

(7 citation statements)

References 51 publications

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“…A further possibility for the underestimation of the model to the experimental data is a shift of the last atomic layer of the substrate after molecular adsorption compared to the bulk values. Such a shift is not implemented in the model but it is known that the energetic position of the Shockley state depends on the lattice constant of the substrate 43 .…”

Section: Discussionmentioning

confidence: 99%

Model potential for the description of metal/organic interface states

Armbrust

Schiller

Güdde

et al. 2017

Sci Rep

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We present an analytical one-dimensional model potential for the description of electronic interface states that form at the interface between a metal surface and flat-lying adlayers of π-conjugated organic molecules. The model utilizes graphene as a universal representation of these organic adlayers. It predicts the energy position of the interface state as well as the overlap of its wave function with the bulk metal without free fitting parameters. We show that the energy of the interface state depends systematically on the bond distance between the carbon backbone of the adayers and the metal. The general applicability and robustness of the model is demonstrated by a comparison of the calculated energies with numerous experimental results for a number of flat-lying organic molecules on different closed-packed metal surfaces that cover a large range of bond distances.

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Section: Discussionmentioning

confidence: 99%

Model potential for the description of metal/organic interface states

Armbrust

Schiller

Güdde

et al. 2017

Sci Rep

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“…has been used (energy shift is 180 meV). The same parameters were used and justified in our recent works [37,38]. The silver lattice constant was set to its equilibrium value of a = 4.17 Å−1 , as was found from the calculation with the short r c basis functions.…”

Section: Methodsmentioning

confidence: 99%

Structure and vibrational properties of the PTCDA/Ag(1 1 1) interface: bilayer versus monolayer

Зайцев¹,

Jakob²,

Tonner³

2018

J. Phys.: Condens. Matter

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The structural and vibrational properties of metal-organic interfaces have been examined by means of infrared (IR) absorption spectroscopy and density functional theory (DFT) with an approach accounting for long-range dispersive interactions. We focus on a comparative study of the PTCDA monolayer and bilayer on Ag(1 1 1). The equilibrium geometry at the molecule-metal interface and the IR spectrum of the chemisorbed monolayer of PTCDA on Ag(1 1 1) are well described by the computations. In the bilayer structure, the presence of a physisorbed adlayer on top of PTCDA/Ag(1 1 1) presents a challenge for DFT. As previously described for other systems, the polarization of the substrate is not captured correctly and results in too low energies of frontier molecular orbitals. This results in an apparent contribution from the vibrations of second-layer PTCDA to the IR spectrum due to interfacial dynamical charge transfer processes. After removing these peaks with artificially strong intensity, calculated and experimental data show good agreement and the IR spectrum can be described as the sum of the spectra of the PTCDA/Ag(1 1 1) contact layer and a physisorbed PTCDA monolayer on top.

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“…The substrate consisted of 13 or 22 layers of gold, which ensures the well converged SS energy with respect to the number of the layers, see, e.g. [27,28]. We modeled the Au substrate with a 13 layer slab in our analysis of the modifications of the Au(1 1 1) surface electronic structure by approaching the TL to the surface.…”

Section: Calculation Detailsmentioning

confidence: 99%

“…Actually, recently the 'conventional Rashbasplit Shockley surface states' [18] at noble-metal surfaces have been reinterpreted as topologically protected non-trivial states [19], which are more stable than trivial surface states and thus expected to be robust against non-magnetic perturbation. As a vivid example, one may cite the adsorption of organic molecules, which just shifts the noble-metal surface states in energy [20][21][22][23][24][25][26][27][28][29]. Also, a slight shift appears to occur in the interfaces between Au(1 1 1) and transition metal dichalcogenide monolayers, as one can learn from the ARPES (angle-resolved photoemission spectroscopy) view on the band structure of TaS 2 [30] and NbS 2 [31] epitaxially grown on Au(1 1 1).…”

Section: Introductionmentioning

confidence: 99%

Spin–orbit split two-dimensional states of BiTeI/Au(1 1 1) interfaces

Зайцев

Tonner

Nechaev

2019

J. Phys.: Condens. Matter

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We present an ab initio study of interfaces formed by placing a single trilayer of BiTeI on the Au(1 1 1) surface. We consider two possible interfaces with the parallel and antiparallel orientation of the trilayer dipole moment with respect to the surface normal, i.e. Te–Bi–I/Au(1 1 1) and I–Bi–Te/Au(1 1 1). We show that the resulting interface state that originates from the modified spin–orbit split surface state of the clean Au(1 1 1) surface resides at high energy above the Fermi level and acquires a large spin-splitting and reversal helicity as compared with the original surface state. The former lowest conduction state of the trilayer, which is one of the hitherto known giant Rashba spin-split states of few-atomic-layer structures, becomes partly occupied. In the I–Bi–Te/Au(1 1 1) interface, this state represents a Rashba system with strong spin–orbit interaction, where the outer branch of the spin-split state is mostly populated.

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Adsorption geometry and electronic properties of flat-lying monolayers of tetracene on the Ag(111) surface

Cited by 7 publications

References 51 publications

Model potential for the description of metal/organic interface states

Model potential for the description of metal/organic interface states

Structure and vibrational properties of the PTCDA/Ag(1 1 1) interface: bilayer versus monolayer

Spin–orbit split two-dimensional states of BiTeI/Au(1 1 1) interfaces

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