Adsorption geometry and interface states: Relaxed and compressed phases of NTCDA/Ag(111)

Jakob, Peter M.; Зайцев, Н. Л.; Namgalies, A; Tonner, Ralf; Nechaev, I. A.; Tautz, F. Stefan; Höfer, U.; Sánchez‐Portal, Daniel

doi:10.1103/physrevb.94.125436

Cited by 13 publications

(14 citation statements)

References 43 publications

(105 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…59,60 This interpretation was subsequently confirmed by density-functional theory (DFT) calculations. [61][62][63][64][65][66] In the meantime, additional molecules, e.g., NTCDA, 63 H 2 Pc and FePc 48 grown on Ag(111) and other substrates have been investigated, [67][68][69][70][71][72][73][74][75][76][77][78][79] which confirm the rather general phenomenon of the existence of interface states. Such a state can be successfully described by a model potential combining the metal substrate and a flat π-conjugated molecular layer.…”

Section: Tiopc-ag Interface Statementioning

confidence: 59%

Electronic Structure of Titanylphthalocyanine Layers on Ag(111)

Lerch¹,

Fernández

Ilyn

et al. 2017

J. Phys. Chem. C

Self Cite

View full text Add to dashboard Cite

We have investigated the electronic structures of axially oxo functionalized titanylphthalocyanine (TiOPc) on Ag(111) by X-ray and ultraviolet photoelectron spectroscopy, two-photon photoemission, X-ray absorption spectroscopy, and X-ray magnetic circular dichroism. Furthermore, we use complementary data of TiOPc on graphite and planar copper phthalocyanine (CuPc) on Ag(111) for a comparative analysis. Both molecules adsorb on Ag(111) in a parallel orientation to the surface, for TiOPc with an oxygen-up configuration. The interaction of nitrogen and carbon atoms with the substrate is similar for both molecules while the bonding of the titanium atom to Ag(111) in the monolayer is found to be slightly more pronounced than in the CuPc case. Ultraviolet photoemission spectroscopy reveals an occupation of the lowest unoccupied molecular orbital (LUMO) level in monolayer thick TiOPc on Ag(111) related to the interaction of the molecules and the silver substrate. This molecule-metal interaction also causes an upward shift of the Ag(111) Shockley state that is transformed into an unoccupied interface state with energies of 0.23 and 0.33 eV for the TiOPc mono-and bilayer, respectively, at the Brillouin zone center.

show abstract

Section: Tiopc-ag Interface Statementioning

confidence: 59%

Electronic Structure of Titanylphthalocyanine Layers on Ag(111)

Lerch¹,

Fernández

Ilyn

et al. 2017

J. Phys. Chem. C

Self Cite

View full text Add to dashboard Cite

show abstract

“…Timeand angle-resolved two-photon photoemission (2PPE) experiments on PTCDA/Ag(111) concluded from the dispersion and the rather short inelastic lifetime of this state that it must originate from the Shockley surface state of the bare Ag(111) substrate which is upshifted from below the metallic Fermi level by as much as 0.7 eV due to the interaction with the molecular layer [5,21]. This interpretation was subsequently confirmed by density-functional theory (DFT) calculations [6,[22][23][24][25][26], which showed that the hybridization of molecular and metallic states is rather small in the region of the projected band gap of the metal.…”

Section: Introductionmentioning

confidence: 85%

“…Both make such calculations very time-consuming. Moreover, metal-organic interfaces require tailored calculations methods 26 , because conventional DFT neither correctly accounts for van der Waals forces which have an important contribution to the interaction between organic molecules and metal surfaces nor for the correct long-range interaction in front of metal surfaces.…”

mentioning

confidence: 99%

Model potential for the description of metal/organic interface states

Armbrust

Schiller

Güdde

et al. 2017

Sci Rep

View full text Add to dashboard Cite

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.

show abstract

“…Monolayers of PTCDA molecules on various silver surfaces have been extensively examined using a wide range of experimental techniques. 6,7 Thus, a detailed description of adsorption geometry [8][9][10][11][12] and electronic structure is available in the literature [13][14][15][16][17] . Density functional theory (DFT) was repeatedly applied for a successful description of PTCDA/Ag(111) as well 5,[18][19][20][21][22] .…”

Section: Introductionmentioning

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

View full text Add to dashboard Cite

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.

show abstract

Adsorption geometry and interface states: Relaxed and compressed phases of NTCDA/Ag(111)

Cited by 13 publications

References 43 publications

Electronic Structure of Titanylphthalocyanine Layers on Ag(111)

Electronic Structure of Titanylphthalocyanine Layers on Ag(111)

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

Contact Info

Product

Resources

About