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In search of new reconstructions of (001) alpha-quartz surface: a first principles study
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling. University of Oslo, Norway.ORCID iD: 0000-0002-9050-5445
2014 (English)In: RSC Advances, ISSN 2046-2069, Vol. 4, no 98, 55599-55603 p.Article in journal (Refereed) Published
Abstract [en]

Using Born-Oppenheimer molecular dynamics (BOMD) simulations and "static" density functional theory (DFT) calculations, the stability of cleaved and reconstructed alpha-SiO2(001) surfaces was studied. We found reconstructions ("dense", 2 x 2 reoptimized "dense", and 3 x 3 reoptimized "dense") which minimize the surface energy. The analysis of the surface energies shows that the cleaved surface reconstructs to the 2 x 2 reoptimized "dense" surface having a surface energy around 10% smaller than the "dense" surface. The results suggest that the optimization of Si-Si and Si-O distances at top surface layers plays the key role in stabilizing the 2 x 2 "dense" surface over the well-known "dense" surface.

Place, publisher, year, edition, pages
2014. Vol. 4, no 98, 55599-55603 p.
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Chemical Sciences
URN: urn:nbn:se:kth:diva-158860DOI: 10.1039/c4ra10726hISI: 000344989800089ScopusID: 2-s2.0-84908565667OAI: diva2:782235

QC 20150120

Available from: 2015-01-20 Created: 2015-01-12 Last updated: 2015-01-20Bibliographically approved

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