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Hydrogen absorption around neutral and charged Ni atoms

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
205
Identifiers
DOI: 10.1016/0009-2614(93)89238-d

Abstract

Abstract The electronic structure and the stability of cationic, neutral and anionic NiH n ( n = 1, 2, 4 and 6) clusters have been studied using the linear combination of atomic orbitals—molecular orbital approach within the density functional scheme. While the cations are found to contain hydrogen in molecular form, neutral and anionic clusters have dissociated hydrogen at small sizes. NiH 2+ 4 and NiH 2− 4 are shown to be stable despite Coulomb repulsion between the extra charges.

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