Dresden 2006 – wissenschaftliches Programm
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CPP: Chemische Physik und Polymerphysik
CPP 27: POSTER Polymer Physics and Materials
CPP 27.29: Poster
Donnerstag, 30. März 2006, 17:00–19:00, P2
Synthesis, structure and ab initio calculations of three–dimensional polymers of C60 fullerene. — •Nagesh Kini, Akira Kubo, and Shoji Yamanaka — Department of Applied Chemistry, Graduate School of Engineering, Hiroshima University, Higashi Hiroshima - 739-8527, Japan.
Solid C60 fullerene is known to polymerise in one, two or three dimensions under high pressure and high temperature (HPHT) conditions. Earlier, we have reported structures of orthorhombic and rhombohedral two-dimensional (2D) polymers determined by x–ray diffraction of single crystals synthesised under HPHT conditions. Recently we have obtained good quality single crystals of three-dimensional (3D) polymers of C60 fullerenes by a topochemical conversion under HPHT conditions. The three different types of single crystals of 3D polymers obtained are: an orthorhombic 3D polymer (polymerised from orthorhombic 2D polymer), a rhombohedral 3D polymer (polymerised from rhombohedral 2D polymer) and a 3D cubic (fcc) polymer (polymerised from monomer (fcc) C60). The structures of these 3D polymers were determined by single crystal x–ray diffractometry using a Rigaku R–axis diffractometer attached with an imaging plate (IP). The structures were geometrically optimised by ab initio calculations and the relative stabilities of the 3D polymer structures were compared.