Evidence for a new class of solids. First-principles study of K(Al13)

✍ Scribed by Feng Liu; Mark Mostoller; Theodore Kaplan; S.N. Khanna; P. Jena

• Book ID: 103032714
• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 329 KB
• Volume: 248
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)01339-3

✦ Synopsis

The stability of the crystalline phase of a cluster-assembled solid K(AI~3) has been investigated using first-principles total energy calculations. We find that K(AIt3) may form in the CsC1 structure with a lattice constant of 6.52 .~. Unlike the gas phase, in which the ground state of the All3 cluster is icosahedral, the AI]3 becomes cuboctahedral in the solid phase due to crystal field effects. The system is metallic and is stable against lattice distortions. The calculations suggest that a new metastable solid could be made from two immiscible elements through specially designed synthesis processes.