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- W2247090623 abstract "Electronic structure calculations have been carried out for the total energy of the ground state of Cu/sub n/ and Cu/sup +//sub n/ (n = 1--3) clusters. The Cu atom is treated as a one-electron system and the effect of the core is approximated by a shape consistent pseudopotential and a semiempirical core-valence, core--core polarization potential. The exchange and correlation energies among the valence electrons are treated by the local-spin-density-functional approximation with and without the self-interaction corrections (SIC). The binding energy and bond distance of Cu/sub 2/ calculated with SIC are in almost exact agreement with experimental data. The calculated ionization potentials exhibit even--odd oscillations as a function of n. The potential energy surfaces of Cu/sub 3/ show substantial differences when obtained with and without SIC. The most stable geometry predicted by the latter is an acute triangle with an apex angle of 47/sup 0/ and a long bond length of 5.41 a.u. In terms of a distortion parameter rho with respect to an equilateral triangle with an equilibrium bond length of 4.78 a.u. we have rho = 0.435 a.u. This is in excellent agreement with the experimental value of rho = 0.472 a.u. The calculated binding energy of Cu/sub 3/more » with respect to fragmentation into Cu atoms is 2.259 eV in comparison with the experimental value of 3.108 +- 0.135 or 3.058 +- 0.151 eV. The 27% error is probably due to the use of local exchange-correlation energies and the somewhat small basis set.« less" @default.
- W2247090623 created "2016-06-24" @default.
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- W2247090623 date "1985-05-15" @default.
- W2247090623 modified "2023-09-23" @default.
- W2247090623 title "Geometric and electronic structure of small copper clusters Cu/sub n/ and Cu/sup +//sub n/ (n = 1--3) by an effective core potential method" @default.
- W2247090623 hasPublicationYear "1985" @default.
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