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Cluster model for interstitial hydrogen bonding in nickel
Author(s) -
Skála L.,
Künne L.,
Fritsche H.G.,
Müller H.
Publication year - 1982
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221140217
Subject(s) - nickel , cndo/2 , octahedron , cluster (spacecraft) , tetrahedron , hydrogen , crystallography , materials science , chemistry , metallurgy , molecule , crystal structure , organic chemistry , computer science , programming language
Abstract The CNDO, EHT, and SW‐X α methods are used to investigate tetrahedral and octahedral Ni clusters with and without the interstitial hydrogen in the center. Optimized distances between atoms, one‐electron energy levels, and the bonding mechanism of hydrogen in the nickel clusters are given and discussed in detail.