Influence of Mg2+, Fe2+ and Zn2+ Cations on 13C-18O Bonds in Precipitated Aragonite, Calcite and Dolomite: An ab Initio Study
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The influence of metal cations on 13C-18O bonds in carbonates is still under debate. This paper used ab initio method to investigate this kind of influence of Mg2+, Fe2+ and Zn2+ cations on 13C-18O bonds in precipitated aragonite, calcite and dolomite. The polynomials of Δ47 and reduced partition function ratios (RPFRs) for 13/12C, 14/12C and 18/16O of these minerals were given within temperatures ranging from 260 to 1500 K. We found that these cations significantly decreased the Δ47 values at the level of 10-3 - 10-2 per mil, comparing with pure crystals; and that if the Δ47 values were used to reconstruct the temperatures Ts, the deviation of T was about 7.2°C for, for instance, zinc-enriched aragonite, as discussed in our paper. It was suggested that due to such influence, researchers would better use a proper thermometer according to the main impurity metal cations in carbonates. We also found that according to the probability theory, the theoretical value of the influence of phosphoric acid on Δ47 of CO2 degassed from different carbonates was zero.
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Yuan (2015) found decreasing, although larger, trends for Δ63 when he examined the effect on Δ63, β18O, β13C, and β14C of cations upon the surface of precipitating calcite, aragonite, and dolomite, using more simple models at a lower level of theory.
“Yuan (2015) also found decreasing, although larger, trends for Δ 63 when he examined the effect on Δ 63 , β 18 O, β 13 C, and β 14 C of cations (Zn 2+ , Fe 2+ , and Mg 2+ ) upon the surface of precipitating calcite, aragonite, and dolomite, using more simple models at a lower level of theory.”
From Theoretical constraints on the effects of added cations on clumped, oxygen, and carbon isotope signatures of dissolved inorganic carbon species and minerals (2020) · cites this paper as Yuan (2015)
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References 31 · Cited by 5
- Authors
- Yuan, J.
- Affiliations
- Chinese Academy of Sciences (CN)
- Corresponding author
- Yuan, Jie
- ORCID
- Yuan, Jie
- Venue
- Open Journal of Geology
- Publisher
- Scientific Research Publishing, Inc.
- Published
- 2015
- Volume
- 05
- Issue
- 05
- Pages
- 254-267
- ISSN
- 2161-7570 (ISSN-L)
- 2161-7589
- OpenAlex
- W2010183536
- Cited by
- 5
- References
- 31
- Citations by year
- 2026: 2 · 2021: 1 · 2019: 1 · 2016: 1
- FWCI
- 0.12
- Type
- journal article
- Language
- en
- Open access
- diamond
- doi.org
- Locations
- Open Journal of Geology (publishedVersion, cc-by)
- Funders
- National Natural Science Foundation of China (41020134003, 90914010)
- Topics
- Physical Sciences › Materials Science › Biomaterials › Calcium Carbonate Crystallization and Inhibition
- Physical Sciences › Earth and Planetary Sciences › Atmospheric Science › Geology and Paleoclimatology Research
- Physical Sciences › Earth and Planetary Sciences › Geophysics › Geological and Geochemical Analysis
- Keywords
- carbonate minerals, aragonite, calcite, dolomite, metal cations, magnesium, iron, zinc, oxygen isotopes, carbon isotopes, Δ47, reduced partition function ratio, temperature reconstruction, phosphoric acid, CO2 degassing
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