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X-ray emission/absorption spectra are calculated for nitrogen chemisorbed on cluster models (up to Cu 61 ) of the four-fold hollow site in the Cu(100) surface. We employ both Hartree-Fock and gradient corrected density functional (DFT) techniques to compute transition energies and intensities involving the fully relaxed core-hole state. Large covalent contributions between the N(2p) and...
Hydrogen chemisorption on geometry optimized copper clusters with up to nine copper atoms has been studied using both all-electron and one-electron effective core potential methods. The chemisorption energy on the odd clusters are of the order of 20 kcal/mol higher than on the even clusters, in marked contrast to previous results on the corresponding lithium clusters where the odd-even oscillations...
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