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Cluster model for interstitial hydrogen bonding in nickel

✍ Scribed by L. Skála; L. Künne; H.-G. Fritsche; H. Müller

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
680 KB
Volume
114
Category
Article
ISSN
0370-1972

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✦ Synopsis

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.

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✍ F. Dübler; H. Müller; Ch. Opitz 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 459 KB

The cluster-bulk analog) is consldcred for (he compounds Nb6111 and IINbJ,, and for Ihe s, s1em "hydrogcd m WI-aIs". Calculations ol tic clccuon~c suuc~rc of these compounds and rhc modclhng of a possible prnctrarlon mechamsm for hydrogen by SW Xa and IIHT mcrhods show the snmlari~y of the mrcrsnu~l