Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 108, Issue 17, Pages 6833-6837Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1103145108
Keywords
benzene isomers; high pressure; structural searching
Categories
Funding
- National Science Foundation [CHE-0613306, CHE-0910623]
- Department of Energy, Office of Science, Office of Basic Energy Sciences [DESC0001057]
- Intel Corp.
- National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [910623] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [907425] Funding Source: National Science Foundation
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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.
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