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Complexation of Cu+ in Hydrothermal NaCl Brines: Ab initio molecular dynamics and energetics

✍ Scribed by David M. Sherman

Book ID
116503140
Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
683 KB
Volume
71
Category
Article
ISSN
0016-7037

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Based on orbital-free ab initio molecular dynamics calculations, the geometries and energetics of lithium-doped aluminium clusters (A1,Li, n = l, 13) have been investigated. It is seen that, a single impurity of Li affects the geometries of small (n < 6) clusters, and this effect is less pronounced