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Electronic structure and properties of nickel clusters: Ni6, Ni8, Ni19, and Ni44

✍ Scribed by Notker Rösch; Lutz Ackermann; Gianfranco Pacchioni

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
572 KB
Volume
199
Category
Article
ISSN
0009-2614

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✦ Synopsis

All-electron, spin-polar&d, LCGTG-LDF calculations have been performed on Ni clusters with face-centered-cubic (and simple cubic) geometry. The results are discussed in relation to theoretical and experimental data for gas-phase Ni clusters and for the extended metal. We analyze bonding, magnetic behaviour, cohesive energy, bond distances, ionization potentials, and DOS profiles, paying particular attention to the role of the Ni 4s and 3d electrons.

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