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scientific article; zbMATH DE number 2000283
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scientific article; zbMATH DE number 2000283 |
Statements
3 November 2003
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catalysts
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palladium clusters
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charge distribution
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0.8062786
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0.7984238
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0.79133433
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The total energy of a system presents a superposition of energies of charged metal atoms \[ W_{\mathrm{tot}} = \sum_iw_i, \] where \[ w_i = 1/2\sum\frac{q_iq_j}{r_{ij}} + \frac{q_i^2}{2R}. \] Here, the first term corresponds to the Coulomb interaction energy and the second term takes into account the proper energy of charge. Numerical calculations show an iterative redistribution of electric charge among neighboring atoms.
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