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Title: Graphanes: Sheets and stacking under pressure

Abstract

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.

Authors:
 [1];  [2];  [1];  [1];  [1];  [3];  [4];  [4]
  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)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1065548
DOE Contract Number:  
SC0001057
Resource Type:
Journal Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Volume: 108; Journal 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; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; catalysis (heterogeneous), solar (photovoltaic), phonons, thermoelectric, energy storage (including batteries and capacitors), hydrogen and fuel cells, superconductivity, charge transport, mesostructured materials, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Wen, Xiao-Dong, Hand, Louis, Labet, Vanessa, Yang, Tao, Hoffmann, Roald, Ashcroft, N. W., Oganov, Artem R., and Lyakhov, Andriy O. Graphanes: Sheets and stacking under pressure. United States: N. p., 2011. Web. doi:10.1073/pnas.1103145108.
Wen, Xiao-Dong, Hand, Louis, Labet, Vanessa, Yang, Tao, Hoffmann, Roald, Ashcroft, N. W., Oganov, Artem R., & Lyakhov, Andriy O. Graphanes: Sheets and stacking under pressure. United States. https://doi.org/10.1073/pnas.1103145108
Wen, Xiao-Dong, Hand, Louis, Labet, Vanessa, Yang, Tao, Hoffmann, Roald, Ashcroft, N. W., Oganov, Artem R., and Lyakhov, Andriy O. 2011. "Graphanes: Sheets and stacking under pressure". United States. https://doi.org/10.1073/pnas.1103145108.
@article{osti_1065548,
title = {Graphanes: Sheets and stacking under pressure},
author = {Wen, Xiao-Dong and Hand, Louis and Labet, Vanessa and Yang, Tao and Hoffmann, Roald and Ashcroft, N. W. and Oganov, Artem R. and Lyakhov, Andriy O.},
abstractNote = {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.},
doi = {10.1073/pnas.1103145108},
url = {https://www.osti.gov/biblio/1065548}, journal = {Proceedings of the National Academy of Sciences of the United States of America},
issn = {0027-8424},
number = 17,
volume = 108,
place = {United States},
year = {Tue Apr 26 00:00:00 EDT 2011},
month = {Tue Apr 26 00:00:00 EDT 2011}
}