Metallization of the C-60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations

Date

2010-06-01

Author

Wade, Abdou-Ciss
Lizzit, Silvano
Petaccia, Luca
Goldoni, Andrea
Diop, Djibril
Toffoli, Hande
Fabris, Stefano
Baroni, Stefano

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

226
views

0
downloads

The electronic structure of single and multiple layers of C-60 molecules deposited on a Rh(100) surface is investigated by means of valence photoemission spectroscopy and density functional theory calculations. The binding of the fullerene monolayer to the metal surface yields the appearance of a new state in the valence band spectrum crossing the Fermi level. Insight into the metallization of the metal/fullerene interface is provided by the calculated electronic structure that allows us to correlate the measured interface state with a strong hybridization between the Rh metal states and the highest and lowest molecular orbitals. This results in a net charge transfer of approximate to 0.5e-0.6e from the metal to the p states of the interfacial C atoms. The charge transfer is shown to be very short range, involving only the C atoms bound to the metal. The electronic structure of the second C-60 layer is already insulating and resembles the one measured for C-60 multilayers supported by the same substrate or calculated for fullerenes isolated in vacuum. The discussion of the results in the context of other C-60/metal systems highlights the distinctive electronic properties of the molecule/metal interface determined by the Rh support. (c) 2010 American Institute of Physics. [doi: 10.1063/1.3432778]

Subject Keywords

Physical and Theoretical Chemistry, General Physics and Astronomy

URI

https://hdl.handle.net/11511/47366

Journal

JOURNAL OF CHEMICAL PHYSICS

DOI

https://doi.org/10.1063/1.3432778

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Bosonic helium droplets with cationic impurities: Onset of electrostriction and snowball effects from quantum calculations Coccia, E.; Bodo, E.; Marinetti, F.; Gianturco, F. A.; Yıldırım, Erol; Yurtsever, M.; Yurtsever, E. (AIP Publishing, 2007-03-28) Variational Monte Carlo and diffusion Monte Carlo calculations have been carried out for cations such as Li(+), Na(+), and K(+) as dopants of small helium clusters over a range of cluster sizes up to about 12 solvent atoms. The interaction has been modeled through a sum-of-potential picture that disregards higher order effects beyond atom-atom and atom-ion contributions. The latter were obtained from highly correlated ab initio calculations over a broad range of interatomic distances. This study focuses on ...
STRUCTURAL STABILITY AND ENERGETICS OF AS, SB AND BI MICROCLUSTERS - EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CALCULATION Katırcıoğlu, Şenay (Elsevier BV, 1991-08-09) The structural stability and energetics of As, Sb and Bi microclusters having 3-7 atoms have been investigated by using a recently developed empirical many-body potential energy function (PEF), which comprises two- and three-body atomic interactions. The PEF satisfies both bulk cohesive energy per atom and bulk structural stability exactly. It has been found that the most stable structures of As3, Sb3 and Sb4 microclusters are in linear form with D-infinity-h symmetry, Bi7 is in hexagonal pyramid form with ...
Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F-(H2O) complex Toffolı, Danıele; Sparta, Manuel; Christiansen, Ove (Elsevier BV, 2011-06-24) The vibrational dynamics of the F-(H2O) complex is studied using highly accurate six-dimensional molecular potential energy and dipole moment surfaces calculated at the CCSD (T)/cc-pVQZ and CCSD (T)/augcc-pVTZ levels with a multiresolution approach. The extent of mode-coupling is investigated with full vibrational configuration-interaction (FVCI) calculations. Coriolis coupling effects are also included with the aim to obtain quantitative agreement with the experimental data available. The vibrational absor...
Mesoscopic nonequilibrium thermodynamics of solid surfaces and interfaces with triple junction singularities under the capillary and electromigration forces in anisotropic three-dimensional space Ogurtani, TO (AIP Publishing, 2006-04-14) A theory of irreversible thermodynamics of curved surfaces and interfaces with triple junction singularities is elaborated to give a full consideration of the effects of the specific surface Gibbs free energy anisotropy in addition to the diffusional anisotropy, on the morphological evolution of surfaces and interfaces in crystalline solids. To entangle this intricate problem, the internal entropy production associated with arbitrary virtual displacements of triple junction and ordinary points on the interf...
Classical density functional theory of orientational order at interfaces: Application to water Jaqaman, K; Tuncay, Kağan; Ortoleva, PJ (AIP Publishing, 2004-01-08) A classical density functional formalism has been developed to predict the position-orientation number density of structured fluids. It is applied to the liquid-vapor interface of pure water, where it consists of a classical term, a gradient correction, and an anisotropic term that yields order through density gradients. The model is calibrated to predict that water molecules have their dipole moments almost parallel to a planar interface, while the molecular plane is parallel to it on the liquid side and p...

Citation Formats

A.-C. Wade et al., “Metallization of the C-60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations,” JOURNAL OF CHEMICAL PHYSICS, pp. 0–0, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/47366.