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Title: Importance of the embedding environment on the strain within small rings in siliceous materials
Author: Bromley, Stefan Thomas
Moreira, Ibério de Pinho Ribeiro
Illas i Riera, Francesc
Wojdel, Jacek C.
Keywords: Materials
Superfícies (Física)
Estructura electrònica
Física de l'estat sòlid
Surfaces (Physics)
Electronic structure
Solid state physics
Issue Date: 2006
Publisher: The American Physical Society
Abstract: The effect of the local environment on the energetic strain within small (SiO)N rings (with N=2,3) in silica materials is investigated via periodic model systems employing density functional calculations. Through comparison of the energies of various nonterminated systems containing small rings in strained and relatively unstrained environments, with alpha quartz, we demonstrate how small ring strain is affected by the nature of the embedding environment. We compare our findings with numerous previously reported calculations, often predicting significantly different small-ring strain energies, leading to a critical assessment of methods of calculating accurate localized ring energies. The results have relevance for estimates of the strain-induced response (e.g., chemical, photo, and radio) of small silica rings, and the propensity for them to form in bulk glasses, thin films, and nanoclusters.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 2006, vol. 73, núm. 13, p. 134202-1-134202-11
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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