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Metallization of the interface revealed by valence photoelectron spectroscopy and density functional theory calculations
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View: Figures


Image of FIG. 1.
FIG. 1.

C core level spectra obtained during TD of a multilayer. Some selected spectra are reported.

Image of FIG. 2.
FIG. 2.

Top view of the monolayer adsorbed on the Rh(100) surface. The vectors defining the computational supercell are marked by white solid lines. Carbon and rhodium atoms are represented by black and gray spheres, respectively.

Image of FIG. 3.
FIG. 3.

Valence band photoemission spectra of (a) 1 ML of on Rh(100), (b) a clean Rh(100) surface (reduced by a factor of 4.5, see text for details) and (d) a multilayer. The spectrum (c) is obtained by the difference between spectra (a) and (b). All these spectra are measured with a photon energy of 140 eV. Inset: the same spectra described above obtained with a photon energy of 70 eV. Here, an attenuation factor of 6.0 (see text for details) was used for the spectra difference (c).

Image of FIG. 4.
FIG. 4.

(a) Side view of the minimum-energy adsorption geometry predicted by the DFT calculations. Yellow circles denote the interfacial C atoms bound to the Rh surface and the lengths of the corresponding bonds are expressed in Å. (b) Magnified view of the local geometric arrangement at the interface. The dashed yellow lines mark the fullerene pentagon and hexagon closest to the metal surface.

Image of FIG. 5.
FIG. 5.

Top: total DOS (black line) for the 1 ML system and its breakdown into Rh (gray area) and C (red area) contributions calculated by projecting the density on atomic orbitals. Bottom: DOS for a fullerene molecule isolated in vacuum.

Image of FIG. 6.
FIG. 6.

Differential charge density (in ) integrated in the planes parallel to the interface as a function of the distance (z, in Å) along the direction normal to the surface. Positive/negative values denote charge accumulation/depletion. Horizontal lines limit the extension of the molecule and of the Rh(100) metal slab. The inset shows the spatial representation of the charge density redistribution plotted for a value of . Positive and negative values are represented by red and blue isosurfaces, respectively.

Image of FIG. 7.
FIG. 7.

Valence band photoemission of a bilayer (black), a monolayer attenuated by a factor of 6 (red), and the difference spectrum (blue).

Image of FIG. 8.
FIG. 8.

Energy levels of the molecular orbitals for a molecule isolated in vacuum (top). PDOS for the C atoms of a bilayer (middle) of adsorbed on the Rh(100) surface (bottom). The PDOS of the two layers are plotted separately for the first layer (red area) in contact with the metal surface and for the second layer (yellow area).


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Metallization of the C60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations