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

Notker Rösch; Lutz Ackermann; Gianfranco Pacchioni

doi:10.1016/0009-2614(92)80118-U

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

Notker Rösch
, Lutz Ackermann
, Gianfranco Pacchioni

Professur für Theoretische Chemie (2008 — 2024)

Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

43 Zitate (Scopus)

Abstract

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.

Originalsprache	Englisch
Seiten (von - bis)	275-280
Seitenumfang	6
Fachzeitschrift	Chemical Physics Letters
Jahrgang	199
Ausgabenummer	3-4
DOIs	https://doi.org/10.1016/0009-2614(92)80118-U
Publikationsstatus	Veröffentlicht - 6 Nov. 1992

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10.1016/0009-2614(92)80118-U

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

abstract = "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.",

author = "Notker R{\"o}sch and Lutz Ackermann and Gianfranco Pacchioni",

note = "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.",

year = "1992",

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doi = "10.1016/0009-2614(92)80118-U",

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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 - https://www.scopus.com/pages/publications/0001425035

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