Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 135, Issue 31, Pages 11651-11656Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja405359a
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Funding
- National Science Foundation [CHE-0910623, DMR-0907425]
- EFree, an Energy Frontier Research Center
- U.S. Department of Energy at Cornell [DESC0001057]
- National Center for Supercomputer Applications [TG-DMR060055N]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [910623] Funding Source: National Science Foundation
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In the Si/C phase diagram, the only stable phases at P = 1 atm are the numerous polytypes of the simplest 1:1 stoichiometry, SiC. However, many metastable yet likely to be kinetically persistent phases can be found for almost any composition. Given the instability of simple graphite-type structures with considerable Si content, we thought these metastables would be only of the diamondoid class. Indeed they are for Si3C, a stoichiometry we studied on the silicon-rich side of the phase diagram. Yet on the carbon-rich side, which we chose to explore computationally with SiC3, there was a surprise in store, a series of unusual metastable structures. The most striking of these had the appearance of a collapsed graphite structure, with benzenoid C-6 units and SiSi bridges between layers. This SiC3 structure is related to known meta-(1,3,5)cyclophanes. Three other metastable structures featured layers with all carbon polyene and polyphenylene arrays. Some of these can be metallic, as we have found.
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