Electronic structure and reactivity of the transition-metal lithides ScLi, CuLi and PdLi

✍ Scribed by Hans-Ottmar Beckmann; Gianfranco Pacchioni; Gwang-Hi Jeung

• Publisher: Elsevier Science
• Year: 1985
• Tongue: English
• Weight: 513 KB
• Volume: 116
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(85)80197-4

✦ Synopsis

Non-empirical pseudopotential Ci calculations were performed on ScLi. CuLi and PdLi diatom&. The reactivity of these transition-metal lithides was tested m the case of interachon with hydrogen. For collinear approaches the bonding with H is weaker than in MLH or Li-H diatom& (M=Sc, Cu. Pd), particul_arly when the M-Li molecule is stable (CuLi). The H-Sc-Li system represents a special case since this molecule is particularly stable. The attack of H in the bridge position -seems to be preferred if rebtxation of the M-Li distance is allowed.