Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 11, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4867544
Keywords
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Funding
- Konkuk University
- Materials Sciences and Engineering Division, Office of Basic Energy Sciences, (U.S.) Department of Energy (DOE)
- Supercomputing Center/Korea Institute of Science and Technology Information [KSC-2013-C3-033]
- U.S. DOE INCITE program
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We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp(3)-bonded diamond, sp(2)-bonded graphene, sp-sp(2) hybridized graphynes, and sp-bonded carbyne. The computed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values determined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases systematically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of gamma-graphyne, the most energetically stable graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experimental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally, we conclude that the cohesive energy of a newly proposed graphyne can be accurately estimated with the carbon-carbon bond energies determined from the cohesive energies of graphene and three different graphynes considered here. (C) 2014 AIP Publishing LLC.
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