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Media type:
E-Article
Title:
Graphane sheets and crystals under pressure
Contributor:
Wen, Xiao-Dong;
Hand, Louis;
Labet, Vanessa;
Yang, Tao;
Hoffmann, Roald;
Ashcroft, N. W.;
Oganov, Artem R.;
Lyakhov, Andriy O.
Published:
National Academy of Sciences, 2011
Published in:
Proceedings of the National Academy of Sciences of the United States of America, 108 (2011) 17, Seite 6833-6837
Language:
English
ISSN:
0027-8424
Origination:
Footnote:
Description:
<p>Eight isomeric two-dimensional graphane sheets are found in a theoretical study. Four of these nets—two built on chair cyclohexanes, two on boat—are more stable thermodynamically than the isomeric benzene, or polyacetylene. Three-dimensional crystals are built up from the two-dimensional sheets, and their hypothetical behavior under pressure (up to 300 GPa) is explored. While the three-dimensional graphanes remain, as expected, insulating or semiconducting in this pressure range, there is a remarkable inversion in stability of the five crystals studied. Two stacking polytypes that are not the most stable at ambient pressure (one based on an unusual chair cyclohexane net, the other on a boat) are significantly stabilized with increasing pressure relative to stackings of simple chair sheets. The explanation may lie in the balance on intra and intersheet contacts in the extended arrays.</p>