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Title: Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids
Author: Zwijnenburg, M. A.
Illas i Riera, Francesc
Bromley, Stefan Thomas
Keywords: Polímers inorgànics
Inorganic polymers
Issue Date: 30-Apr-2010
Publisher: American Physical Society
Abstract: For most inorganic solids, very few dense polymorphs and no low-density polymorphs are observed. Taking a wide range of tetrahedrally-coordinated binary solids (e.g., ZnO, GaN) as a prototypical system, we show that the apparent scarcity of low- density polymorphs is not due to significant structural or energetic limitations. Using databases of periodic networks as sources of novel crystal structures, followed by ab initio energy minimization, we predict a dense spectrum of low-density low-energy polymorphs. The diverse range of materials considered indicates that this is likely to be a general phenomenon.
Note: Reproducció del document publicat a:
It is part of: Physical Review Letters, 2010, vol. 104 , num. 17, p. 175503
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ISSN: 0031-9007
Appears in Collections:Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))
Articles publicats en revistes (Ciència dels Materials i Química Física)

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