Graphanes: Sheets and stacking under pressure

Journal Article · Tue Apr 26 00:00:00 EDT 2011 · Proceedings of the National Academy of Sciences of the United States of America

DOI:https://doi.org/10.1073/pnas.1103145108· OSTI ID:1065548

Wen, Xiao-Dong ^[1]; Hand, Louis ^[2]; Labet, Vanessa ^[1]; Yang, Tao ^[1]; Hoffmann, Roald ^[1]; Ashcroft, N. W. ^[3]; Oganov, Artem R. ^[4]; Lyakhov, Andriy O. ^[4]

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1. Baker Lab., Cornell Univ., Ithaca, NY (United States)
2. Cornell Univ., Ithaca, NY (United States)
3. Lab. of Atomic and Solid State Physics (LASSP), Cornell Univ., Ithaca, NY (United States)
4. State Univ. of New York, Stony Brook, NY (United States)

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.

• Research Organization: Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• DOE Contract Number: SC0001057
• OSTI ID: 1065548
• Journal Information: Proceedings of the National Academy of Sciences of the United States of America, Vol. 108, Issue 17; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University; ISSN 0027-8424
• Publisher: National Academy of Sciences, Washington, DC (United States)
• Country of Publication: United States
• Language: English

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