From zeolite nets to sp super(3) carbon allotropes: a topology-based multiscale theoretical study

We present a comprehensive computational study of sp super(3)-carbon allotropes based on the topologies proposed for zeolites. From approximately 600 000 zeolite nets we identified six new allotropes, lying by at most 0.12 eV per atom above diamond. The analysis of cages in the allotropes has reveal...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2014-12, Vol.17 (2), p.1332-1338
Main Authors: Baburin, Igor A, Proserpio, Davide M, Saleev, Vladimir A, Shipilova, Alexandra V
Format: Article
Language:English
Subjects:
Allotropes
Cages
Carbon
Diamonds
Energy gaps (solid state)
Graphene
Phases
Zeolites
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Summary:We present a comprehensive computational study of sp super(3)-carbon allotropes based on the topologies proposed for zeolites. From approximately 600 000 zeolite nets we identified six new allotropes, lying by at most 0.12 eV per atom above diamond. The analysis of cages in the allotropes has revealed close structural relations to diamond and lonsdaleite phases. Besides the energetic and mechanical stability of new allotropes, three of them show band gaps by ca.1 eV larger than that of diamond, and therefore represent an interesting technological target as hard and transparent materials. A structural relation of new allotropes to continuous random networks is pointed out and possible engineering from diamond thin films and graphene is suggested.
ISSN:1463-9076
1463-9084
DOI:10.1039/c4cp04569f