scientific article; zbMATH DE number 2000283

MaRDI QIDQ4433787zbMATH OpenFDO

Authors L. A. Abramova, Sergey P. Baranov, A. A. Dulov, M. N. Vargaftik, I. I. Moiseev

Publication date 3 November 2003

zbMATH Keywords

catalystscharge distributionpalladium clusters

Mathematics Subject Classification ID

Applications of graph theory (05C90) Chemical kinetics in thermodynamics and heat transfer (80A30) Classical flows, reactions, etc. in chemistry (92E20)

Review text

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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