Home DFT simulation of the occurrences and correlation of gold and arsenic in pyrite
Article
Licensed
Unlicensed Requires Authentication

DFT simulation of the occurrences and correlation of gold and arsenic in pyrite

  • Jian-Hua Chen , Yu-Qiong Li EMAIL logo , Shui-Ping Zhong and Jin-Guo
Published/Copyright: March 7, 2015
Become an author with De Gruyter Brill
Author Information
American Mineralogist
From the journal American Mineralogist Volume 98 Issue 10

Abstract

Using density functional theory (DFT) calculations, the occurrences and correlation of gold (Au) and arsenic (As) in pyrite were studied, and the effect of As on the structural stability of Au in pyrite (FeS2) was investigated. The calculated results show that Fe is not likely to be simply substituted with Au under normal circumstances. The presence of As is very conducive to incorporating Au into the pyrite interstitial lattice site along with substitution for the S site. It is predicted that a positive correlation exists between Au and As in pyrite and that higher As concentration facilitates the incorporation of Au in pyrite. Additionally, with increasing As content, Au sits on the Fe site and the Fe is repelled into the hole. The pyrite lattice expands with the incorporation of Au and As. Antibonding interactions are found between the Au, Fe, and As atoms. The reducibility of pyrite is greatly enhanced due to the presence of Au and As. The electronic structure calculations show that substituting Au and As for S atoms does not change the pyrite p-type property and that defect energy levels are present in the conduction band. However, with increasing As concentration, incorporating the interstitial site of Au causes a change from the p-type pyrite to an n-type pyrite, and defect energy levels are mainly located in the energy band gap. The interstitial site of Au causes the pyrite to be spin-polarized at a certain As content. In addition, strong interactions are found between Fe 3d and Au 6p orbitals and between Au 5d and As 4p orbitals.

Keywords : Pyrite; gold-arsenic; correlation; DFT calculation
Received: 2012-11-4
Accepted: 2013-5-15
Published Online: 2015-3-7
Published in Print: 2013-10-1

© 2015 by Walter de Gruyter Berlin/Boston

Articles in the same Issue

  1. Review article. The crystal structure and vibrational spectroscopy of jarosite and alunite minerals
  2. Versatile monazite: Resolving geological records and solving challenges in materials science. Petrogenesis of the Kulyk Lake monazite-apatite-Fe(Ti)-oxide occurrence revealed using in-situ LA-(MC)-ICP-MS trace element mapping, U-Pb dating, and Sm-Nd isotope systematics on monazite
  3. Amorphous Materials: Properties, structure, and durability. Analysis of H2O in silicate glass using attenuated total reflectance (ATR) micro-FTIR spectroscopy
  4. Unlocking the secrets of Al-tobermorite in Roman seawater concrete
  5. The determination of hydrogen positions in superhydrous phase B
  6. Carlfrancisite: Mn3 2+(Mn2+,Mg,Fe3+,Al)42(As3+O3)2(As5+O4)4[(Si,As5+)O4]6[(As5+,Si)O4]2(OH)42, a new arseno-silicate mineral from the Kombat mine, Otavi Valley, Namibia
  7. Petrology and geochemistry of lunar granite 12032,366-19 and implications for lunar granite petrogenesis
  8. Extreme fractionation from zircon to hafnon in the Koktokay No. 1 granitic pegmatite, Altai, northwestern China
  9. Controls of P-T path and element mobility on the formation of corundum pseudomorphs in Paleoproterozoic high-pressure anorthosite from Sittampundi, Tamil Nadu, India
  10. Aluminum speeds up the hydrothermal alteration of olivine
  11. Iron pairs in beryl: New insights from electron paramagnetic resonance, synchrotron X-ray absorption spectroscopy, and ab initio calculations
  12. Effects of fluid and melt density and structure on high-pressure and high-temperature experimental studies of hydrogen isotope partitioning between coexisting melt and aqueous fluid
  13. DFT simulation of the occurrences and correlation of gold and arsenic in pyrite
  14. Crystal structure and hydration/dehydration behavior of Na2Mg(SO4)2·16H2O: A new hydrate phase observed under Mars-relevant conditions
  15. The diffusion behavior of hydrogen in plagioclase feldspar at 800–1000 °C: Implications for re-equilibration of hydroxyl in volcanic phenocrysts
  16. Quantification of dissolved CO2 in silicate glasses using micro-Raman spectroscopy
  17. Spin transition of Fe2+ in ringwoodite (Mg,Fe)SiO4 at high pressures
  18. P-V-T relations of γ-Ca3(PO4)2 tuite determined by in situ X-ray diffraction in a large-volume high-pressure apparatus
  19. Bonding and electronic changes in rhodochrosite at high pressure
  20. Growth of calcium carbonate in the presence of Se(VI) in silica hydrogel
  21. Thermodynamic properties of saponite, nontronite, and vermiculite derived from calorimetric measurements
  22. Far-infrared spectra of synthetic dioctahedral muscovite and muscovite–tobelite series micas: Characterization and assignment of the interlayer I–Oinner and I–Oouter stretching bands
  23. Phosphorus partitioning between olivine and melt: An experimental study in the system Mg2SiO4-Ca2Al2Si2O9-NaAlSi3O8-Mg3(PO4)2
  24. Olivine from spinel peridotite xenoliths: Hydroxyl incorporation and mineral composition
  25. Determination of the melting temperature of kaolinite by means of the Z-method
  26. Darrellhenryite, Na(LiAl2)Al6(BO3)3Si6O18(OH)3O, a new mineral from the tourmaline supergroup
  27. Nizamoffite, Mn2+Zn2(PO4)2(H2O)4, the Mn analogue of hopeite from the Palermo No. 1 pegmatite, North Groton, New Hampshire
  28. Mcalpineite from the Gambatesa mine, Italy, and redefinition of the species
  29. Rossiantonite, Al3(PO4)(SO4)2(OH)2(H2O)10·4H2O, a new hydrated aluminum phosphatesulfate mineral from Chimanta massif, Venezuela: Description and crystal structure
  30. Book Review
  31. Book Review
  32. Erratum
https://doi.org/10.2138/am.2013.4396
Keywords for this article
Pyrite; gold-arsenic; correlation; DFT calculation

Articles in the same Issue

  1. Review article. The crystal structure and vibrational spectroscopy of jarosite and alunite minerals
  2. Versatile monazite: Resolving geological records and solving challenges in materials science. Petrogenesis of the Kulyk Lake monazite-apatite-Fe(Ti)-oxide occurrence revealed using in-situ LA-(MC)-ICP-MS trace element mapping, U-Pb dating, and Sm-Nd isotope systematics on monazite
  3. Amorphous Materials: Properties, structure, and durability. Analysis of H2O in silicate glass using attenuated total reflectance (ATR) micro-FTIR spectroscopy
  4. Unlocking the secrets of Al-tobermorite in Roman seawater concrete
  5. The determination of hydrogen positions in superhydrous phase B
  6. Carlfrancisite: Mn3 2+(Mn2+,Mg,Fe3+,Al)42(As3+O3)2(As5+O4)4[(Si,As5+)O4]6[(As5+,Si)O4]2(OH)42, a new arseno-silicate mineral from the Kombat mine, Otavi Valley, Namibia
  7. Petrology and geochemistry of lunar granite 12032,366-19 and implications for lunar granite petrogenesis
  8. Extreme fractionation from zircon to hafnon in the Koktokay No. 1 granitic pegmatite, Altai, northwestern China
  9. Controls of P-T path and element mobility on the formation of corundum pseudomorphs in Paleoproterozoic high-pressure anorthosite from Sittampundi, Tamil Nadu, India
  10. Aluminum speeds up the hydrothermal alteration of olivine
  11. Iron pairs in beryl: New insights from electron paramagnetic resonance, synchrotron X-ray absorption spectroscopy, and ab initio calculations
  12. Effects of fluid and melt density and structure on high-pressure and high-temperature experimental studies of hydrogen isotope partitioning between coexisting melt and aqueous fluid
  13. DFT simulation of the occurrences and correlation of gold and arsenic in pyrite
  14. Crystal structure and hydration/dehydration behavior of Na2Mg(SO4)2·16H2O: A new hydrate phase observed under Mars-relevant conditions
  15. The diffusion behavior of hydrogen in plagioclase feldspar at 800–1000 °C: Implications for re-equilibration of hydroxyl in volcanic phenocrysts
  16. Quantification of dissolved CO2 in silicate glasses using micro-Raman spectroscopy
  17. Spin transition of Fe2+ in ringwoodite (Mg,Fe)SiO4 at high pressures
  18. P-V-T relations of γ-Ca3(PO4)2 tuite determined by in situ X-ray diffraction in a large-volume high-pressure apparatus
  19. Bonding and electronic changes in rhodochrosite at high pressure
  20. Growth of calcium carbonate in the presence of Se(VI) in silica hydrogel
  21. Thermodynamic properties of saponite, nontronite, and vermiculite derived from calorimetric measurements
  22. Far-infrared spectra of synthetic dioctahedral muscovite and muscovite–tobelite series micas: Characterization and assignment of the interlayer I–Oinner and I–Oouter stretching bands
  23. Phosphorus partitioning between olivine and melt: An experimental study in the system Mg2SiO4-Ca2Al2Si2O9-NaAlSi3O8-Mg3(PO4)2
  24. Olivine from spinel peridotite xenoliths: Hydroxyl incorporation and mineral composition
  25. Determination of the melting temperature of kaolinite by means of the Z-method
  26. Darrellhenryite, Na(LiAl2)Al6(BO3)3Si6O18(OH)3O, a new mineral from the tourmaline supergroup
  27. Nizamoffite, Mn2+Zn2(PO4)2(H2O)4, the Mn analogue of hopeite from the Palermo No. 1 pegmatite, North Groton, New Hampshire
  28. Mcalpineite from the Gambatesa mine, Italy, and redefinition of the species
  29. Rossiantonite, Al3(PO4)(SO4)2(OH)2(H2O)10·4H2O, a new hydrated aluminum phosphatesulfate mineral from Chimanta massif, Venezuela: Description and crystal structure
  30. Book Review
  31. Book Review
  32. Erratum
Sign up now to receive a 20% welcome discount
Institutional Access
How does access work?
Have an idea on how to improve our website?
Please write us.
© 2025 De Gruyter Brill
Downloaded on 24.9.2025 from https://www.degruyterbrill.com/document/doi/10.2138/am.2013.4396/html
Scroll to top button