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Energetics of Multi-shell Clusters

  • Mircea Vasile Diudea
Chapter
Part of the Carbon Materials: Chemistry and Physics book series (CMCP, volume 10)

Abstract

Multi-shell clusters may be viewed as realizations of abstract structures, representing ways of the space filling, either in compact or spongy manner, by cells representing shapes of the geometrical bodies; such structures refer rather to crystal/quasi-crystal state than to molecules. This chapter brings some computational arguments in the favor of (carbon) nanostructures described within the book. Aggregation of C20 shapes within the D5 diamond, with adamantane-like “Ada”, diamantane-like “Dia”, and fivefold stars substructures were designed and computed at DFTB level of theory. Hyper-graphenes derived from the D5 substructures were also considered. Analogously, C60-based hyper-graphenes were designed and substructures computed at DFTB, HF and DFT levels of theory. Aggregation of C60 in clusters of tetrahedral or icosahedral symmetry were designed and computed at DFT or MP6 levels of theory. Networks with C60[2+2] cycloadducts, in several topologies were also computed. An atlas section illustrates the discussed multi-shell polyhedral clusters and crystal networks.

Supplementary material

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Copyright information

© Springer International Publishing AG 2018

Authors and Affiliations

  • Mircea Vasile Diudea
    • 1
  1. 1.Department of Chemistry, Faculty of Chemistry and Chemical EngineeringBabes-Bolyai UniversityCluj-NapocaRomania

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