Journal ArticleDOI
Adsorbate ionicity and surface-dipole-moment changes: Cluster-model studies of Cl/Cu(100) and F/Cu(100)
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TLDR
In this paper, the Coulomb attraction between the charged halogen and metal and the polarization of the electrons associated with these units was found to be essential for halogen ionicity.Abstract:
A cluster-model study of Cl and F chemisorbed at a fourfold site of Cu(100) shows that the halogen ionicity is essential -1. The interaction and bonding arise, almost entirely, from the Coulomb attraction between the charged halogen and metal and from the polarization of the electrons associated with these units; covalent bonding makes a very small contribution. The polarization dramatically reduces the dipole moment from that given by the unpolarized ionic units. Thus, changes in the work function are not a measure of the adsorbate ionicity.read more
Citations
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Electron transfer at oxide surfaces. The MgO paradigm: from defects to ultrathin films.
Journal ArticleDOI
Tuning the surface metal work function by deposition of ultrathin oxide films: Density functional calculations
TL;DR: In this paper, band structure density functional theory calculations of metal surfaces with ultrathin oxide films have been carried out by means of band structure-density functional theory (BSDF) calculations.
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Decomposition of the chemisorption bond by constrained variations: Order of the variations and construction of the variational spaces
Paul S. Bagus,Francesc Illas +1 more
TL;DR: In this paper, the results obtained for different orders of the intra-unit and interunit constrained variations are compared for the representative examples of CO/Cu and O/Cu, and an appropriate division of the space for the Cu-O bond into contracted orbitals and diffuse orbitals is described.
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Work function changes induced by deposition of ultrathin dielectric films on metals: A theoretical analysis
TL;DR: In this paper, the authors analyzed the effect of three-layer insulating materials such as LiF, NaCl, MgO, CaS, and BaO on various (001) metal surfaces.
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The nature of the bonding of CN to metals and organic molecules
TL;DR: In this article, the nature of the bonding of the cyanide ligand to a metal atom and an organic group was examined through a study of the model systems CuCN, CuNC, CH3CN, and CH3NC.