TY - JOUR
T1 - Electronic structure and properties of nickel clusters
T2 - Ni6, Ni8, Ni19, and Ni44
AU - Rösch, Notker
AU - Ackermann, Lutz
AU - Pacchioni, Gianfranco
N1 - Funding Information:
This work has been supported by the Deutsche Forschungsgemeinschaft through SFB 338, the European Community Science Program and the Fonds der Chemischen Industrie.
PY - 1992/11/6
Y1 - 1992/11/6
N2 - All-electron, spin-polarized, LCGTO-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.
AB - All-electron, spin-polarized, LCGTO-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.
UR - http://www.scopus.com/inward/record.url?scp=0001425035&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(92)80118-U
DO - 10.1016/0009-2614(92)80118-U
M3 - Article
AN - SCOPUS:0001425035
SN - 0009-2614
VL - 199
SP - 275
EP - 280
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -