ELECTRONIC-STRUCTURE AND PROPERTIES OF NICKEL CLUSTERS - NI6, NI8, NI19, AND NI44

被引：39

作者：

ROSCH, N ^{[1
]}

ACKERMANN, L ^{[1
]}

PACCHIONI, G ^{[1
]}

机构：

[1] UNIV MILAN, CTR CNR, DIPARTIMENTO CHIM INORGAN & MET ORGAN, I-20133 MILAN, ITALY

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 199卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(92)80118-U

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 ps-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.

引用

页码：275 / 280

页数：6

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