Search results for "metal surface"
showing 4 items of 4 documents
Adsorbed CO on group 10 metal fragments: A DFT study
2009
DFT calculations on the helicopter and cartwheel rotations of one CO molecule adsorbed at the bridge site on metal-surface fragments, characterized by two (M(8)) or three (M(14)) metal-atom layers (M = Ni, Pd, Pt) were performed by the B3LYP[LANL2DZ+6-31 g(d,p)] method, to rationalize the adsorption energetics and the steric hindrance characteristics of surface CO molecules. Potential Energy Surfaces were obtained, either fixing the C-O bond-length or allowing it to change. The behavior of the three metals, as obtained from the study of the configurational space characterizing the CO adsorption on the fragments was explained on the basis of the interaction energies involved in the different…
Observation and analysis of Fano-like lineshapes in the Raman spectra of molecules adsorbed at metal interfaces
2015
Surface enhanced Raman spectra from molecules (bipyridyl ethylene) adsorbed on gold dumbells are observed to become increasingly asymmetric (Fano-like) at higher incident light intensity. The electronic temperature (inferred from the anti-Stokes (AS) electronic Raman signal increases at the same time while no vibrational AS scattering is seen. These observations are analyzed by assuming that the molecule-metal coupling contains an intensity dependent contribution (resulting from light-induced charge transfer transitions as well as renormalization of the molecule metal tunneling barrier). We find that interference between vibrational and electronic inelastic scattering routes is possible in …
NAOs and vdW‐DF for simulating co‐adsorption of water and polyols on metal surfaces
2015
The computational approach employed in this study is based on the combined use of numerical atomic orbitals (NAOs), which are recognized as highly efficient basis sets, and different parameterization of vdW-DF exchange-correlation functionals, namely DRSLL and KBM as implemented in the SIESTA code.
Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on m…
2017
We re-investigate the image charge model of Iori and Corni (Iori and Corni, J. Comput. Chem. 2008, 29, 1656). We find that a simple symmetrization of their model allows to obtain quantitatively correct results for the electrostatic interaction of a water molecule with a metallic surface. This symmetrization reduces the magnitude of the electrostatic interaction to less than 10% of the total interaction energy. © 2017 Wiley Periodicals, Inc.