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Theoretical prediction of structural and magnetic properties of small rhenium boride clusters (, )

✍ Scribed by Xiao-Juan Feng; Li-Xia Zhao; Ting-Ting Cao; Yong-Min Lei; You-Hua Luo

Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
884 KB
Volume
403
Category
Article
ISSN
0921-4526

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Structure and properties of small silico
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✍ Karl Jug; Hans-Peter Schluff; Hans Kupka; RΓΌdiger Iffert πŸ“‚ Article πŸ“… 1988 πŸ› John Wiley and Sons 🌐 English βš– 554 KB

Small Sin and Al, clusters (n = 3-10) were studied with the semiempirical molecular orbital method (MO) method SINDO1. For each n, various structures were optimized to determine the most stable structure. To obtain good qualitative agreement with available ab initio calculations d orbitals had to be