13C-18O Bonds in Precipitated Calcite and Aragonite: An ab Initio Study


The 13C-18O bonds in carbonates are potential single-phase geo-thermometers. However, their theoretical distributions (noted as Δ47s) in CO2 degassed from calcite and aragonite with phosphoric acid are unclear. Thus, the isotope reactions of 13C-18O bonds on the growing surfaces of calcite (0001) and aragonite (001) planes were investigated using ab initio techniques. It was found that these reactions determined 13C-18O clumped isotope signatures in bulk calcite and aragonite minerals with novel Δ47 polynomials:


for temperatures ranging from 260 to 1500 K. These theoretical results were in good agreement with the experimental data. In addition, the influence of phosphoric acid on these polynomials was at the level of 0.01‰.

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Yuan, J. , Zhang, Z. and Zhang, Y. (2014) 13C-18O Bonds in Precipitated Calcite and Aragonite: An ab Initio Study. Open Journal of Geology, 4, 436-480. doi: 10.4236/ojg.2014.49034.

Conflicts of Interest

The authors declare no conflicts of interest.


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