Data di Pubblicazione:
2015
Citazione:
From zeolite nets to sp3carbon allotropes: a topology-based multiscale theoretical study / I.A. Baburin, D.M. Proserpio, V.A. Saleev, A.V. Shipilova. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - 17:2(2015), pp. 1332-1338. [10.1039/C4CP04569F]
Abstract:
We present a comprehensive computational study of sp3-carbon allotropes based on the topologies proposed
for zeolites. From E600000 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.
Tipologia IRIS:
01 - Articolo su periodico
Elenco autori:
I.A. Baburin, D.M. Proserpio, V.A. Saleev, A.V. Shipilova
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