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A Density Functional Study of Structure and Stability of Ni8, Ni8+ and Ni8 Cluster

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Density functional calculations of neutral, cationic and anionic nickel octamer are presented. The structure optimization and frequency analysis were performed on the local density approximation (LDA) level with the exchange correlation functional by Vosko, Wilk and Nusair (VWN). Improved calculations for the stability were based on the generalized gradient approximation (GGA) where the exchange correlation functional of Perdew and Wang (PW) was used. For neutral, cationic and anionic cluster several isomers and different spin multiplicities were investigated in order to find the lowest structures. Structural parameters, relative energies, binding energies, harmonic frequencies, adiabatic ionization potential and electron affinity will be presented. The calculated values are compared with available experimental data.

10.1163/157404005776611376
/content/journals/10.1163/157404005776611376
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/content/journals/10.1163/157404005776611376
2005-12-01
2016-12-11

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