Duals of Frank-Kasper structures as C, Si and Ge clathrates: Energetics and structure
The four-connected clathrate structures derived as the duals of some of the tetrahedrally close-packed intermetallic structures (Frank-Kasper structures) are considered as possible structures for elemental C, Si and Ge. The minimumenergy structures are found using empirical potentials. The type II s...
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| Veröffentlicht in: | Philosophical magazine letters 1998-07, Vol.78 (1), p.21-28 |
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| container_title | Philosophical magazine letters |
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| creator | O'Keeffe, M. Adams, G. B. Sankey, O. F. |
| description | The four-connected clathrate structures derived as the duals of some of the tetrahedrally close-packed intermetallic structures (Frank-Kasper structures) are considered as possible structures for elemental C, Si and Ge. The minimumenergy structures are found using empirical potentials. The type II structure is found to have the lowest energy, but other clathrate structures have only a slightly higher energy within a few kT of the energy of the diamond form. Explicit coordinates are given for some Si structures. |
| doi_str_mv | 10.1080/095008398178219 |
| format | Article |
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B.</au><au>Sankey, O. F.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Duals of Frank-Kasper structures as C, Si and Ge clathrates: Energetics and structure</atitle><jtitle>Philosophical magazine letters</jtitle><date>1998-07-01</date><risdate>1998</risdate><volume>78</volume><issue>1</issue><spage>21</spage><epage>28</epage><pages>21-28</pages><issn>0950-0839</issn><eissn>1362-3036</eissn><coden>PMLEEG</coden><abstract>The four-connected clathrate structures derived as the duals of some of the tetrahedrally close-packed intermetallic structures (Frank-Kasper structures) are considered as possible structures for elemental C, Si and Ge. The minimumenergy structures are found using empirical potentials. The type II structure is found to have the lowest energy, but other clathrate structures have only a slightly higher energy within a few kT of the energy of the diamond form. Explicit coordinates are given for some Si structures.</abstract><cop>London</cop><pub>Taylor & Francis Group</pub><doi>10.1080/095008398178219</doi><tpages>8</tpages></addata></record> |
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| ispartof | Philosophical magazine letters, 1998-07, Vol.78 (1), p.21-28 |
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| language | eng |
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| source | Taylor & Francis; Periodicals Index Online |
| subjects | Condensed matter: structure, mechanical and thermal properties Crystalline state (including molecular motions in solids) Exact sciences and technology Physics Structure of solids and liquids crystallography Theory of crystal structure, crystal symmetry calculations and modeling |
| title | Duals of Frank-Kasper structures as C, Si and Ge clathrates: Energetics and structure |
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