Neutron diffraction and structural models of RbC60 phases

✍ Scribed by J.R. Fox; G.P. Lopinski; J.S. Lannin; G.B. Adams; J.B. Page; J.E. Fischer

• Book ID: 103032750
• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 501 KB
• Volume: 249
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)01377-6

✦ Synopsis

Pair distribution functions (PDFs), obtained from powder neutron diffraction measurements have been used to construct structural models for the body centered orthorhombic (bco) and fcc phases of RbC6o. The PDF exhibits small differences, primarily due to the shortened inter-fullerene distance in the bco phase. The bco-RbC6o system is well fit to a model derived from first-principles quantum molecular dynamics in which the C-C interfullerene distance is 1.57 ,~. While the geometry of the interfullerene linkages is similar to a previously proposed model, the present results imply less distortion of the C6o molecules and larger interfullerene distances. The PDF analysis also indicates significant orientational disorder between chains of linked molecules.