Structural properties of a C120 crystal

Christophe Laforge, Patrick Senet, Philippe Lambin

    Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

    Abstract

    With well-know models used for the study of orientational ordering transition in C60 crystal and with the crystallographic data from G-W.Wang and al.[Nature 387,583(1997)], this work aimed at characterizing a possible orientational ordering transition in C12o crystal. The C120 molecular structure used is based on MNDO optimization. With the same model, we have investigated the effect of the crystal surface on the ordering phase temperature. An orientational ordering phase transition was predicted to take place at 220K in the bulk and 175K at the surface.
    Original languageEnglish
    Title of host publicationElectronic Properties of Novel Materials - Progress in Molecular Nanostructures
    Subtitle of host publicationXII International Winterschool : Kirchberg, Tyrol, Austria, March 1998
    EditorsHans Kuzmany, Jörg Fink, Michael Mehring, Siegmar Roth
    PublisherAIP Publishing LLC
    Pages203-206
    Number of pages4
    Publication statusPublished - 1998

    Publication series

    NameAIP Confernce Proceedings
    PublisherAIP
    Volume442

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