Equilibrium isotopic fractionation of copper during oxidation/reduction, aqueous complexation and ore-forming processes: Predictions from hybrid density functional theory

Geochimica et Cosmochimica Acta

Volumn 118, Issue , 2013, Pages 85-97

  Sherman, David M ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHALCOPYRITE; COPPER; HOST ROCK; ISOTOPIC COMPOSITION; ISOTOPIC FRACTIONATION; METALLOGENESIS; OXIDATION; PETROGENESIS; REDUCTION; STRATIFORM DEPOSIT;

EID: 84880322502     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2013.04.030     Document Type: Article

References (70)

1. Albarede F., Beard B. Analytical methods for non-traditional isotopes. Geochem. Non-Tradit. Stable Isot. Rev. Mineral. Geochem. 2004, 55:113-152.
2. 2+ (aq) from a Car-Parrinello molecular dynamics simulation. Phys. Chem. Chem. Phys. 2005, 7(15):2874-2880.
3. Asael D., Matthews A., Bar-Matthews M., Halicz L. Copper isotope fractionation in sedimentary copper mineralization (Timna Valley, Israel). Chem. Geol. 2007, 243(3-4):238-254.
4. Asael D., Matthews A., Oszczepalski S., Bar-Matthews M., Halicz L. Fluid speciation controls of low temperature copper isotope fractionation applied to the Kupferschiefer and Timna ore deposits. Chem. Geol. 2009, 262(3-4):147-158.
5. Asbrink S., Waskowska A. CuO: X-ray single crystal structure determination at 196 K and room temperature. J. Phys.: Condens. Matter 1991, 3:8173-8180.
6. Baes C.F., Mesmer R.E. The Hydrolysis of Cations 1976, John Wiley, New York.
7. Bard A.J., Parsons R., Jordan J. Standard Potentials in Aqueous Solutions 1985, Taylor and Francis, Oxford p, 834.
8. Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98(7):5648-5652.
9. Bigalke M., Weyer S., Wilcke W. Copper isotope fractionation during complexation with insolubilized humic acid. Environ. Sci. Technol. 2010, 44(14):5496-5502.
10. Bigeleisen J., Maer M.G. Calculation of the equilibrium constants for isotopic exchange reactions. J. Chem. Phys. 1947, 15:261-267.
11. 3): a first-principles density functional theory study. Geochim. Cosmochim. Acta 2009, 73(21):6565-6578.
12. Bohnen K.P., Heid R., Pintschovius L., Soon A., Stampfl C. Ab initio lattice dynamics and thermal expansion of Cu(2)O. Phys. Rev. B 2009, 80:134304.
13. Brugger J., Etschmann B., Liu W., Testemale D., Hazemann J.L., Emerich H., van Beek W.H., et al. An XAS study of the structure and thermodynamics of Cu(I) chloride complexes in brines up to high temperature (400 °°C, 600 bar). Geochim. Cosmochim. Acta 2007, 71:4920-4941.
14. Butler A. Marine siderophores and microbial iron mobilization. Biometals 2005, 18(4):369-374.
15. 3 (hematite). Phys. Rev. B 1995, 51(12):7441-7450.
16. Ciavatta L. The specific interaction theory in evaluating ionic equilibria. Anal. Chim. 1980, 70(11-1):551-567.
17. Coale K.H., Bruland K.W. Copper complexation in the Northest Pacific. Limnol. Oceanogr. 1988, 33(5):1084-1101.
18. 2O. Phys. Rev. Lett. 1973, 31(1):41-44.
19. 3. Mol. Phys. 2005, 103(18):2483-2496.
20. Corliss L.M., Donnay J.D.H., Elliott N. Symmetry of magnetic structures - magnetic structure of chalcopyrite. Phys. Rev. 1958, 112(6):1917-1923.
21. Davis A.R., Chong C. Laser Raman study of aqueous copper nitrate solutions. Inorg. Chem. 1972, 11(8):1891-1895.
22. Doll K., Harrison N.M. Chlorine adsorption on the Cu(111) surface. Chem. Phys. Lett. 2000, 317(3-5):282-289.
23. Ehrlich S., Butler I., Halicz L., Rickard D., Oldroyd A., Matthews A. Experimental study of the copper isotope fractionation between aqueous Cu(II) and covellite, CuS. Chem. Geol. 2004, 209(3-4):259-269.
24. Fernandez A., Borrok D.M. Fractionation of Cu, Fe, and Zn isotopes during the oxidative weathering of sulfide-rich rocks. Chem. Geol. 2009, 264(1-4):1-12.
25. Guha S., Peebles D., Wieting T.J. Zone-center (Q=0) optical phonons in CUO studied by Raman and infrared-spectroscopy. Phys. Rev. B 1991, 43(16):13092-13101.
26. Güell M., Luis J.M., Solà M., Swart M. Importance of the basis set for the spin-state energetics of iron complexes. J. Phys. Chem. A 2008, 112(28):6384-6391. (American Chemical Society).
27. 2. Acta Crystallogr. Sect. B 1973, 29(3):579-585.
28. Hester R.E., Plane R.A. Solvation of metal ions in aqueous solutions - metal-oxygen bond. Inorg. Chem. 1964, 3(5):768-769.
29. 2O)(6)(2+) structure and vibrations; implications for isotope fractionation. J. Phys. Chem. A 2004, 108(14):2726-2732.
30. Kimball B.E., Mathur R., Dohnalkova A.C., Wall A.J., Runkel R.L., Brantley S.L. Copper isotope fractionation in acid mine drainage. Geochim. Cosmochim. Acta 2009, 73(5):1247-1263.
31. Klamt A., Schurrmann G. COSMO - a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J. Chem. Soc. Perkin Trans. 1993, 2(5):799-805.
32. Klamt A., Jonas V., Burger T., Lohrenz J. Refinement and parametrization of COSMO-RS. J. Phys. Chem. A 1998, 102:5074-5086.
33. Koschel W.H., Bettini M. Zone-centered phonons in AIBIIIS2 chalcopyrites. Phys. Status Solidi B 1975, 72(2):729-737.
34. Larson P., Maher K., Ramos F. Copper isotope ratios in magmatic and hydrothermal ore-forming environments. Chem. Geol. 2003, 201(3-4):337-350.
35. Leal M.F.C., Van den Berg C.M.G. Evidence for strong copper(I) complexation by organic ligands in seawater. Aquat. Geochem. 1998, 4(1):49-75.
36. Lee C.T., Yang W.T., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron-density. Phys. Rev. B 1988, 37(2):785-789.
37. 2S. Phys. Status Solidi B 1993, 177:157-163.
38. Liu Q., Tossell J.A., Liu Y. On the proper use of the Bigeleisen-Mayer equation and corrections to it in the calculation of isotopic fractionation equilibrium constants. Geochim. Cosmochim. Acta 2010, 74(24):6965-6983.
39. Mathur R., Ruiz J., Titley S., Liermann L., Buss H., Brantley S. Cu isotopic fractionation in the supergene environment with and without bacteria. Geochim. Cosmochim. Acta 2005, 69(22):5233-5246.
40. Mawji E., Gledhill M., Milton J.A., Tarran G.A., Ussher S., Thompson A., Wolff G.A., et al. Hydroxamate siderophores: occurrence and importance in the Atlantic Ocean. Environ. Sci. Technol. 2008, 42(23):8675-8680.
41. Merrick J.P., Moran D., Radom L. An evaluation of harmonic vibrational frequency scale factors. J. Phys. Chem. A 2007, 111:11683-11700.
42. Moffett J.W., DuPont C. Cu complexation by organic ligands in the sub-Arctic NW Pacific and Bering Sea. Deep Sea Res. Part I 2007, 54(4):586-595.
43. Mosselmans J.F.W. EXAFS of copper in hydrosulfide solutions at very low concentrations: implications for the speciation of copper in natural waters. Mineral. Mag. 1999, 63(5):769-772.
44. Mountain B.W., Seward T.M. The hydrosulphide sulphide complexes of copper(I): experimental determination of stoichiometry and stability at 22 degrees C and reassessment of high temperature data. Geochem. Cosmochim. Acta 1999, 63:11-29.
45. Mountain B.W., Seward T.M. Hydrosulfide/sulfide complexes of copper(I): experimental confirmation of the stoichiometry and stability of Cu(HS)(2)(-) to elevated temperatures. Geochim. Cosmochim. Acta 2003, 67:3005-3014.
46. Narang S., Kartha V., Patel N. Fourier transform infrared spectra and normal vibrations of CuO. Physica C 1992, 204(1-2):8-14.
47. Naumov P., Ristova M., Soptra B., Soptrajanov B., Drew M.G.B., Ng S.W. The crystal structure of copper(II) malonate trihydrate. Croatica Chem. Acta 2002, 75:701-711.
48. Ohrendorf F.W., Haeuseler H. Lattice dynamics of chalcopyrite type compounds. Part I. Vibrational frequencies. Cryst. Res. Technol. 1999, 34(3):339-349.
49. Pascale F., Zicovich-Wilson C.M., Lopez F., Civalleri B., Orlando R., Dovesi R. The calculation of the vibration frequencies of crystalline compounds and its implementation in the CRYSTAL code. J. Comput. Chem. 2004, 25:888-897.
50. Pasquarello A., Petri I., Salmon P. First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination. Science 2001, 291:856-859.
51. Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77(18):3865-3868.
52. Raydugin Y.G., Naish V.E., Turov E.A. On the magnetic structure of cupric oxide (CuO) 1. The antiferromagnetism in the low-temperature phase. J. Magn. Magn. Mater. 1991, 102(3):331-338.
53. 2O. Acta Crystallogr. Sect. B 1986, 42(3):201-208.
54. Robie R. A., Hemingway B. S., & Fisher J. R. (1979) Thermodynamic properties of minerals and related substances at 298.15 K and 1bar (105 Pascals) Pressure and at higher temperatures. Geological Survey Bulletin 1452. United States Government Printing Office, Washington, DC. p. 455.
55. Rose A.W. Effect of cuprous chloride complexes in the origin of red-bed copper and related deposits. Econ. Geol. 1976, 71(6):1036-1048.
56. 2+(aq) with carbonate minerals. Geochim. Cosmochim. Acta 2010, 74:6301-6323.
57. Schauble E., Rossman G.R., Taylor H.P. Theoretical estimates of equilibrium chromium-isotope fractionations. Chem. Geol. 2004, 205(1-2):99-114.
58. Seo J., Lee S., Lee I. Quantum chemical calculations of equilibrium copper (I) isotope fractionations in ore-forming fluids. Chem. Geol. 2007, 243(3-4):225-237.
59. + in hydrothermal NaCl brines: Ab initio molecular dynamics and energetics. Geochim. Cosmochim. Acta 2007, 71(3):714-722.
60. 2): controls on Cu in the deep ocean. Geochim. Cosmochim. Acta 2010, 74(23):6721-6730.
61. Smith R. M. & Martell A. E. (1976) Critical Stability Constants, Inorganic Complexes, Vol. 4. Plenum, New York. p. 257.
62. Sverjensky D.a., Shock E.L., Helgeson H.C. Prediction of the thermodynamic properties of aqueous metal complexes to 1000 degrees C and 5kb. Geochim. Cosmochim. Acta 1997, 61(7):1359-1412.
63. 2) under ambient atmospheric and aqueous (pH 2-10) conditions: Cu, Fe L- and O K-edge X-ray spectroscopy. Geochim. Cosmochim. Acta 2003, 67(12):2137-2146.
64. 3. Phys. Rev. B 1995, 52(14):10150-10159.
65. Turner D.M., Whitfield M., Dickson A.G. The equilibrium speciation of dissolved components in freshwater and seawater at 25°°C and 1atm pressure. Geochim. Cosmochim. Acta 1981, 45:855-881.
66. Van Lenthe E., Baerends E.J. Optimized slater-type basis sets for the elements 1-118. J. Comput. Chem. 2003, 24(9):1142-1156.
67. Vance D., Archer C., Bermin J., Perkins J., Statham P., Lohan M., Ellwood M., et al. The copper isotope geochemistry of rivers and the oceans. Earth Planet. Sci. Lett. 2008, 274(1-2):204-213.
68. 2O. Phys. Rev. Lett. 1974, 32:373-376.
69. te Velde G., Bickelhaupt F.M., Baerends E.J., Fonseca Guerra C., van Gisbergen S.J.A., Snijders J.G., Ziegler T. Chemistry with ADF. J. Comput. Chem. 2001, 22:931-967.
70. Wolfsberg M., Van Hook W.A., Paneth P., Rebelo L. P. N. (2009) Isotope Effects in the Chemical, Geological and Bio Sciences. Springer, Heidelberg. p. 466.