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Register a new userAdsorption and Intermolecular Interaction of Cobalt Phthalocyanine on CoO(111) Ultrathin Films: An STM and DFT Study
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Added by
M. Alexander Schneider
Publication date
2018
fields
Physics
and research's language is
English
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We investigate the adsorption of cobalt phthalocyanine (CoPc) molecules on a thin layer of cobalt oxide grown on Ir(100). To that end we compare the results of low-temperature scanning tunneling microscopy (STM) with those of ab-initio density functional theory (DFT) calculations and reveal the adsorption geometry. We find that the CoPc molecules lie flat on the surface and that their central cobalt atom forms a chemical bond to a substrate oxygen ion. However, this bond contributes only modestly to the adsorption energy, while van-der-Waals forces dominate the potential landscape and determine to a large extend the geometry as well as the distortion of substrate and molecule. Furthermore they lead to attractive molecule-molecule interactions at higher molecular coverages. The DFT calculations predict energetic positions of the molecular orbitals which are compared to scanning tunneling spectroscopy (STS) measurements.
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We investigate the adsorption of a single tetracyanoethylene (TCNE) molecule on the silver (001) surface. Adsorption structures, electronic properties, and scanning tunneling microscopy (STM) images are calculated within density-functional theory. Adsorption occurs most favorably in on-top configuration, with the C=C double bond directly above a silver atom and the four N atoms bound to four neighboring Ag atoms. The lowest unoccupied molecular orbital of TCNE becomes occupied due to electron transfer from the substrate. This state dominates the electronic spectrum and the STM image at moderately negative bias. We discuss and employ a spatial extrapolation technique for the calculation of STM and scanning tunneling spectroscopy (STS) images. Our calculated images are in good agreement with experimental data.
The structure and strain of ultrathin CoO films grown on a Pt(001) substrate and on a ferromagnetic PtFe pseudomorphic layer on Pt(001) have been determined with insitu and real time surface x-ray diffraction. The films grow epitaxially on both surfaces with an in-plane hexagonal pattern that yields a pseudo-cubic CoO(111) surface. A refined x-ray diffraction analysis reveals a slight monoclinic distortion at RT induced by the anisotropic stress at the interface. The tetragonal contribution to the distortion results in a ratio c/a > 1, opposite to that found in the low temperature bulk CoO phase. This distortion leads to a stable Co2+ spin configuration within the plane of the film.
Spectra of the differential tunneling conductivity for ultrathin lead films grown on Si(111)7x7 single crystals with a thickness from 9 to 50 monolayers have been studied by low-temperature scanning tunneling microscopy and spectroscopy. The presence of local maxima of the tunneling conductivity is typical for such systems. The energies of maxima of the differential conductivity are determined by the spectrum of quantum-confined states of electrons in a metallic layer and, consequently, the local thickness of the layer. It has been shown that features of the microstructure of substrates, such as steps of monatomic height, structural defects, and inclusions of other materials covered with a lead layer, can be visualized by bias-modulation scanning tunneling spectroscopy.
We study theoretically and experimentally the infrared (IR) spectrum of an adamantane monolayer on a Au(111) surface. Using a new STM-based IR spectroscopy technique (IRSTM) we are able to measure both the nanoscale structure of an adamantane monolayer on Au(111) as well as its infrared spectrum, while DFT-based ab initio calculations allow us to interpret the microscopic vibrational dynamics revealed by our measurements. We find that the IR spectrum of an adamantane monolayer on Au(111) is substantially modified with respect to the gas-phase IR spectrum. The first modification is caused by the adamantane--adamantane interaction due to monolayer packing and it reduces the IR intensity of the 2912 cm$^{-1}$ peak (gas phase) by a factor of 3.5. The second modification originates from the adamantane--gold interaction and it increases the IR intensity of the 2938 cm$^{-1}$ peak (gas phase) by a factor of 2.6, and reduces its frequency by 276 cm$^{-1}$. We expect that the techniques described here can be used for an independent estimate of substrate effects and intermolecular interactions in other diamondoid molecules, and for other metallic substrates.
Electrons in image-potential states on the surface of bulk helium represent a unique model system of a two-dimensional electron gas. Here, we investigate their properties in the extreme case of reduced film thickness: a monolayer of helium physisorbed on a single-crystalline (111)-oriented Cu surface. For this purpose we have utilized a customized setup for time-resolved two-photon photoemission (2PPE) at very low temperatures under ultra-high vacuum conditions. We demonstrate that the highly polarizable metal substrate increases the binding energy of the first (n = 1) image-potential state by more than two orders of magnitude as compared to the surface of liquid helium. An electron in this state is still strongly decoupled from the metal surface due to the large negative electron affinity of helium and we find that even one monolayer of helium increases its lifetime by one order of magnitude compared to the bare Cu(111) surface.
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