تقرير
Low-Energy Polymeric Phases of Alanates
| العنوان: | Low-Energy Polymeric Phases of Alanates |
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| المؤلفون: | Huan, Tran Doan, Amsler, Maximilian, Marques, Miguel A. L., Botti, Silvana, Willand, Alexander, Goedecker, Stefan |
| المصدر: | Phys. Rev. Lett 110, 135502 (2013) |
| سنة النشر: | 2012 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Materials Science |
| الوصف: | Low-energy structures of alanates are currently known to be described by patterns of isolated, nearly ideal tetrahedral [AlH$_4$] anions and metal cations. We discover that the novel polymeric motif recently proposed for LiAlH$_4$ plays a dominant role in a series of alanates, including LiAlH$_4$, NaAlH$_4$, KAlH$_4$, Mg(AlH$_4$)$_2$, Ca(AlH$_4$)$_2$ and Sr(AlH$_4$)$_2$. In particular, most of the low-energy structures discovered for the whole series are characterized by networks of corner-sharing [AlH$_6$] octahedra, forming wires and/or planes throughout the materials. Finally, for Mg(AlH$_4$)$_2$ and Sr(AlH$_4$)$_2$, we identify two polymeric phases to be lowest in energy at low temperatures. Comment: 9 pages, 8 figures, 2 tables, including supplemental material |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1103/PhysRevLett.110.135502 |
| URL الوصول: | http://arxiv.org/abs/1211.0718 |
| رقم الأكسشن: | edsarx.1211.0718 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1103/PhysRevLett.110.135502 |
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