Cohesion Energetics of Carbon Allotropes: Quantum Monte Carlo Study

Shin, Hyeondeok; Kang, Sinabro; Koo, Jahyun; Lee, Hoonkyung; Kim, Jeongnim; Kwon, Yongkyung

doi:10.1063/1.4867544

Title: Cohesion Energetics of Carbon Allotropes: Quantum Monte Carlo Study

Journal Article · Sat Mar 01 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4867544· OSTI ID:1123575

Shin, Hyeondeok ^[1]; Kang, Sinabro ^[1]; Koo, Jahyun ^[1]; Lee, Hoonkyung ^[1]; Kim, Jeongnim ^[2]; Kwon, Yongkyung ^[1]

Konkuk University, Korea
ORNL

We have performed quantum Monte Carlo calculations to study the cohesionenergetics of carbon allotropes, including sp3-bonded diamond, sp2-bondedgraphene, sp-sp2 hybridized graphynes, and sp-bonded carbyne. The comput- edcohesive energies of diamond and graphene are found to be in excellentagreement with the corresponding values de- termined experimentally for diamondand graphite, respectively, when the zero-point energies, along with theinterlayer binding in the case of graphite, are included. We have also foundthat the cohesive energy of graphyne decreases system- atically as the ratio ofsp-bonded carbon atoms increases. The cohesive energy of γ-graphyne, the mostenergetically- stable graphyne, turns out to be 6.766(6) eV/atom, which issmaller than that of graphene by 0.698(12) eV/atom. Experi- mental difficultyin synthesizing graphynes could be explained by their significantly smallercohesive energies. Finally we conclude that the cohesive energy of anewly-proposed two-dimensional carbon network can be accurately estimated withthe carbon-carbon bond energies determined from the cohesive energies ofgraphene and three different graphynes.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1123575

Journal Information:: Journal of Chemical Physics, Vol. 140, Issue 11; ISSN 0021-9606

Country of Publication:: United States

Language:: English

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