Mass-independent isotopic fractionation of tin in chemical exchange reaction using a crown ether

Moynier, Frédéric; Fujii, Toshiyuki; Télouk, Philippe

doi:10.1016/j.aca.2008.11.015

Cited by 36 publications

(33 citation statements)

References 25 publications

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“…It should be noted that effects calculated in this study are smaller than the ∼6‰ field shift fractionation proposed earlier for dissolved tin species, based on solvent-extraction experiments (31).…”

Section: Methodsmentioning

confidence: 71%

“…Recent observations of mass-independent fractionation have been attributed to field shift effects in all three elements (2,18,19,30,31); Cd-and Hg-isotope fractionation between liquid metal and the vapor phase are of particular interest (2,18,19). Tin is also the heaviest element in a recent DFT-PAW Möss-bauer calibration study (28) and has been the focus of other calibration studies (e.g., refs.…”

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confidence: 99%

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Modeling nuclear volume isotope effects in crystals

Schauble

2013

Proc. Natl. Acad. Sci. U.S.A.

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Mass-independent isotope fractionations driven by differences in volumes and shapes of nuclei (the field shift effect) are known in several elements and are likely to be found in more. All-electron relativistic electronic structure calculations can predict this effect but at present are computationally intensive and limited to modeling small gas phase molecules and clusters. Density functional theory, using the projector augmented wave method (DFT-PAW), has advantages in greater speed and compatibility with a three-dimensional periodic boundary condition while preserving information about the effects of chemistry on electron densities within nuclei. These electron density variations determine the volume component of the field shift effect. In this study, DFT-PAW calculations are calibrated against all-electron, relativistic DiracHartree-Fock, and coupled-cluster with single, double (triple) excitation methods for estimating nuclear volume isotope effects. DFT-PAW calculations accurately reproduce changes in electron densities within nuclei in typical molecules, when PAW datasets constructed with finite nuclei are used. Nuclear volume contributions to vapor-crystal isotope fractionation are calculated for elemental cadmium and mercury, showing good agreement with experiments. The nuclear-volume component of mercury and cadmium isotope fractionations between atomic vapor and montroydite (HgO), cinnabar (HgS), calomel (Hg 2 Cl 2 ), monteponite (CdO), and the CdS polymorphs hawleyite and greenockite are calculated, indicating preferential incorporation of neutron-rich isotopes in more oxidized, ionically bonded phases. Finally, field shift energies are related to Mössbauer isomer shifts, and equilibrium massindependent fractionations for several tin-bearing crystals are calculated from 119 Sn spectra. Isomer shift data should simplify calculations of mass-independent isotope fractionations in other elements with Mössbauer isotopes, such as platinum and uranium.Mössbauer spectroscopy | nuclear field shift | mass independent fractionation A mong the various causes of mass-independent isotope fractionation discovered over the past 40 years, the nuclear field shift effect (1) is unique in that it is an equilibrium thermodynamic phenomenon (and may also impart an identifiable and distinct signature in disequilibrium conditions) (2, 3). It has also proven amenable to prediction by electronic structure methods, at least in simple molecular systems (e.g., refs. 4-7). The goal of the present study is to extend the scope of systems that can be modeled to include condensed phases and crystals, and to speed up calculations for complex materials while retaining enough accuracy to be useful.Nuclear field shift effects result from the finite volume and sometimes nonspherical shapes of atomic nuclei, which are slightly different from one isotope to another. These differences in size and shape affect the coulomb potential felt by bound electrons, and thus the electronic structures of atoms and molecules. Nuclear field shifts have lo...

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Section: Methodsmentioning

confidence: 71%

mentioning

confidence: 99%

Modeling nuclear volume isotope effects in crystals

Schauble

2013

Proc. Natl. Acad. Sci. U.S.A.

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“…2, the Sn isotopic composition of SRM 3161a is enriched in lighter isotopes compared to the in-house standard solution, SPEX1. The within-run precision for each ratio was better than 0.04‰ (2SE) Moynier et al (2009). In both the internal and the external precisions, 114 Sn/ 120 Sn showed the greatest uncertainties, whereas 118 Sn/ 120 Sn was marked by the lowest uncertainties, simply reflecting the counting statistics controlled by isotope abundances.…”

Section: Long-term Reproducibility Of Srm 3161a Analysis By Mc-icp-msmentioning

confidence: 88%

“…6 shows examples of δ X/120 Sn SPEX1 vs. mass difference for cassiterite samples in Japan), and mass-independent fractionation was not observed. Moynier et al (2009) observed mass-independent fractionation in liquid-liquid extraction with dicyclohexano-18-crown-6. Malinovskiy et al (2009) also observed mass-independent fractionation in synthesis and decomposition of methyltin under UV irradiation.…”

Section: Tin Isotope Analysis For Cassiterite Samplesmentioning

confidence: 94%

“…The Sn concentration in the standard solution was fixed at 60 ppb, and Sb was mixed to be 30 ppb for the external standardization. Previous studies did not report a unique denominator of Sn isotope ratios Jeffery, 1965, 1967;Devillers et al, 1983; Rosman et al, 1984;Rosman and McNaughton, 1987;Loss et al, 1990;McNaughton and Loss, 1990;McNaughton and Rosman, 1991;Lee and Halliday, 1995;Gale, 1997;Clayton et al, 2002;Moynier et al, 2009;Osawa et al, 2009;Haustein et al, 2010;Nickel et al, 2011). Fig.…”

Section: Long-term Reproducibility Of Srm 3161a Analysis By Mc-icp-msmentioning

confidence: 99%

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