Electronic and structural properties of bulk arsenopyrite and its cleavage surfaces-a DFT study

RSC Advances

Volumn 5, Issue 3, 2015, Pages 2013-2023

  Silva, Juliana C M ^a   De Abreu, Heitor A ^a   Duarte, Hélio A ^a  

^a FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC PROPERTIES; QUANTUM THEORY;

COVALENT CHARACTER; DENSITY FUNCTIONALS; ECONOMIC IMPORTANCE; ELECTRON LOCALIZATION FUNCTION; ELECTRONIC AND STRUCTURAL PROPERTIES; MINING ACTIVITIES; QUANTUM THEORY OF ATOMS IN MOLECULES; STRUCTURAL AND ELECTRONIC PROPERTIES;

ENVIRONMENTAL IMPACT;

EID: 84916908886     PISSN: None     EISSN: 20462069     Source Type: Journal    
DOI: 10.1039/c4ra13807d     Document Type: Article

References (69)

1. H. W. Nesbitt I. J. Muir A. R. Prarr Oxidation of arsenopyrite by air and air-saturated, distilled water, and implications for mechanism of oxidation Geochim. Cosmochim. Acta 1995 59 9 1773 1786
2. C. L. Corkhill D. J. Vaughan Arsenopyrite oxidation-A review Appl. Geochem. 2009 24 12 2342 2361
3. F. Rull et al. Spectroscopic Raman study of sulphate precipitation sequence in Rio Tinto mining district (SW Spain) Environ. Sci. Pollut. Res. 2014 21 11 6783 6792
4. A. Akcil S. Koldas Acid Mine Drainage (AMD): causes, treatment and case studies J. Cleaner Prod. 2006 14 12-13 1139 1145
5. H. F. Cheng et al. Geochemical processes controlling fate and transport of arsenic in acid mine drainage (AMD) and natural systems J. Hazard. Mater. 2009 165 1-3 13 26
6. A. N. Buckley G. W. Walker The Surface-Composition of Arsenopyrite Exposed to Oxidizing Environments Appl. Surf. Sci. 1988 35 2 227 240
7. P. G. Fernandez H. G. Linge M. W. Wadsley Oxidation of arsenopyrite (FeAsS) in acid.1. Reactivity of arsenopyrite J. Appl. Electrochem. 1996 26 6 575 583
8. H. W. Nesbitt I. J. Muir Oxidation states and speciation of secondary products on pyrite and arsenopyrite reacted with mine waste waters and air Mineral. Petrol. 1998 62 1-2 123 144
9. C. M. V. B. Almeida B. F. Giannetti Electrochemical study of arsenopyrite weathering Phys. Chem. Chem. Phys. 2003 5 3 604 610
10. Y. L. Mikhlin A. S. Romanchenko I. P. Asanov Oxidation of arsenopyrite and deposition of gold on the oxidized surfaces: a scanning probe microscopy, tunneling spectroscopy and XPS study Geochim. Cosmochim. Acta 2006 70 19 4874 4888
11. 3AsS4) by Leptospirillum ferrooxidans Geochim. Cosmochim. Acta 2008 72 23 5616 5633
12. 2(100) and (110) surfaces Surf. Sci. 2002 513 3 511 524
13. 2 (111) and (210) surfaces Surf. Sci. 2002 520 1-2 111 119
14. A. Stirling M. Bernasconi M. Parrinello Ab initio simulation of water interaction with the (100) surface of pyrite J. Chem. Phys. 2003 118 19 8917 8926
15. A. Stirling M. Bernasconi M. Parrinello Defective pyrite (100) surface: An ab initio study Phys. Rev. B: Condens. Matter Mater. Phys. 2007 75 16 165406
16. P. H. L. Sit M. H. Cohen A. Selloni Interaction of Oxygen and Water with the (100) Surface of Pyrite: Mechanism of Sulfur Oxidation J. Phys. Chem. Lett. 2012 3 17 2409 2414
17. C. de Oliveira H. A. Duarte Disulphide and metal sulphide formation on the reconstructed (001) surface of chalcopyrite: a DFT study Appl. Surf. Sci. 2010 257 4 1319 1324
18. G. F. de Lima et al. Water Adsorption on the Reconstructed (001) Chalcopyrite Surfaces J. Phys. Chem. C 2011 115 21 10709 10717
19. C. de Oliveira et al. Reconstruction of the Chalcopyrite Surfaces - A DFT Study J. Phys. Chem. C 2012 116 10 6357 6366
20. G. F. de Lima et al. Sulfuric and hydrochloric acid adsorption on the reconstructed sulfur terminated (001) chalcopyrite surface Int. J. Quantum Chem. 2012 112 19 3216 3222
21. C. L. Corkhill M. C. Warren D. J. Vaughan Investigation of the electronic and geometric structures of the (110) surfaces of arsenopyrite (FeAsS) and enargite (Cu3AsS4) Mineral. Mag. 2011 75 1 45 63
22. M. Reich U. Becker First-principles calculations of the thermodynamic mixing properties of arsenic incorporation into pyrite and marcasite Chem. Geol. 2006 225 3-4 278 290
23. 2 pyrite and its influence on dissolution: a DFT study Geochim. Cosmochim. Acta 2007 71 3 624 630
24. C. I. Pearce R. A. D. Pattrick D. J. Vaughan Electrical and Magnetic Properties of Sulfides Rev. Mineral. Geochem. 2006 61 1 127 180
25. C. Klein, C. S. Hurlbut and J. D. Dana, Manual of mineralogy, (after James D. Dana), J. Wiley, New York, 21st edn, 1999, vol. xiv, p. 681, 4p. of col. plates
26. H. Fuess, et al. Crystal-Structure Refinement and Electron-Microscopy of Arsenopyrite, Zeitschrift Fur Kristallographie, 1987, vol. 179, 1-4, pp. 335-346
27. N. Morimoto L. A. Clark Arsenopyrite Crystal-Chemical Relations Am. Mineral. 1961 46 11-2 1448 1469
28. D. J. Vaughan and J. R. Craig, Mineral chemistry of metal sulfides, Cambridge earth science series, Cambridge University Press, Cambridge Eng., 1978, New York, vol. xv, p. 493
29. L. Bindi et al. Stoichiometric Arsenopyrite, FeAsS, from La Roche-Balue Quarry, Loire-Atlantique, France: Crystal Structure and Mossbauer Study Can. Mineral. 2012 50 2 471 479
30. M. Ford C. C. Ferguson Cleavage Strain in the Variscan Fold Belt, County Cork, Ireland, Estimated from Stretched Arsenopyrite Rosettes J. Struct. Geol. 1985 7 2 217 223
31. G. A. Wolff J. D. Broder Cleavage and the Identification of Minerals Am. Mineral. 1960 45 11-2 1230 1242
32. E. S. Dana and W. E. Ford, A Text-book of Mineralogy: With an Extended Treatise on Crystallography and Physical Mineralogy, Wiley, New York, 4th edn, 1966
33. P. Giannozzi et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials J. Phys.: Condens. Matter 2009 21 395502
34. J. P. Perdew Y. Wang Accurate and Simple Analytic Representation of the Electron-Gas Correlation-Energy Phys. Rev. B: Condens. Matter Mater. Phys. 1992 45 23 13244 13249
35. D. Vanderbilt Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism Phys. Rev. B: Condens. Matter Mater. Phys. 1990 41 11 7892 7895
36. H. J. Monkhorst J. D. Pack Special Points for Brillouin-Zone Integrations Phys. Rev. B: Solid State 1976 13 12 5188 5192
37. N. Marzari et al. Thermal Contraction and Disordering of the Al(110) Surface Phys. Rev. Lett. 1999 82 16 3296 3299
38. D. Beeman Some Multistep Methods for Use in Molecular-Dynamics Calculations J. Comput. Phys. 1976 20 2 130 139
39. M. Parrinello A. Rahman Polymorphic Transitions in Single-Crystals-a New Molecular-Dynamics Method J. Appl. Phys. 1981 52 12 7182 7190
40. R. F. W. Bader A quantum theory of molecular structure and its applications Chem. Rev. 1991 91 5 893 928
41. A. Otero-de-la-Roza et al. Critic: a new program for the topological analysis of solid-state electron densities Comput. Phys. Commun. 2009 180 1 157 166
42. A. Otero-de-la-Roza D. Abbasi-Perez V. Luana GIBBS2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation Comput. Phys. Commun. 2011 182 10 2232 2248
43. 2: An Ab Initio Study J. Phys. Chem. C 2013 117 41 21120 21131
44. F. Hulliger E. Mooser Semiconductivity in pyrite, marcasite and arsenopyrite phases J. Phys. Chem. Solids 1965 26 2 429 433
45. W. B. Pearson, Compounds with the marcasite structure, in Zeitschrift für Kristallographie-Crystalline Materials, 1965, p. 449
46. E. H. Nickel Structural stability of minerals with the pyrite, marcasite, arsenopyrite and lollingite structures Can. Mineral. 1968 9 3 311 321
47. E. H. Nickel The application of ligand-field concepts to an understanding of the structural stabilities and solid-solution limits of sulphides and related minerals Chem. Geol. 1970 5 4 233 241
48. G. Brostigen A. Kjekshus Bonding Schemes for Compounds with Pyrite, Marcasite, and Arsenopyrite Type Structures Acta Chem. Scand. 1970 24 8 2993 3012
49. 2 Compounds with Pyrite, Marcasite, and Arsenopyrite Structures J. Solid State Chem. 1972 5 1144 1152
50. L. Pauling Metal-Metal Bond Lengths in Complexes of Transition-Metals Proc. Natl. Acad. Sci. U. S. A. 1976 73 12 4290 4293
51. J. A. Tossell D. J. Vaughan J. K. Burdett Pyrite, marcasite, and arsenopyrite type minerals: Crystal chemical and structural principles Phys. Chem. Miner. 1981 7 4 177 184
52. M. S. Schmokel et al. Atomic properties and chemical bonding in the pyrite and marcasite polymorphs of FeS2: a combined experimental and theoretical electron density study Chem. Sci. 2014 5 4 1408 1421
53. 2) Am. Mineral. 2002 87 11-12 1692 1698
54. W. Setyawan S. Curtarolo High-throughput electronic band structure calculations: Challenges and tools Comput. Mater. Sci. 2010 49 2 299 312
55. D. J. Vaughan Sulfide Mineralogy and Geochemistry: Introduction and Overview Rev. Mineral. Geochem. 2006 61 1 147
56. F. Tran P. Blaha Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential Phys. Rev. Lett. 2009 102 22 226401
57. 2 as determined from optical and photoelectrochemical measurements Solid State Commun. 1990 74 9 913 916
58. A. Ennaoui et al. Iron disulfide for solar energy conversion Sol. Energy Mater. Sol. Cells 1993 29 4 289 370
59. I. Opahle K. Koepernik H. Eschrig Full-potential band-structure calculation of iron pyrite Phys. Rev. B: Condens. Matter Mater. Phys. 1999 60 20 14035 14041
60. G. V. Gibbs et al. Theoretical Electron Density Distributions for Fe- and Cu-Sulfide Earth Materials: A Connection between Bond Length, Bond Critical Point Properties, Local Energy Densities, and Bonded Interactions J. Phys. Chem. B 2007 111 8 1923 1931
61. Y. Aray et al. Correlation of the Topology of the Electron Density of Pyrite-Type Transition Metal Sulfides with Their Catalytic Activity in Hydrodesulfurization Angew. Chem., Int. Ed. 2000 39 21 3810 3813
62. A. Morales-García et al. First-Principles Calculations and Electron Density Topological Analysis of Covellite (CuS) J. Phys. Chem. A 2014 5823 5831
63. P. Mori-Sánchez A. M. Pendás V. Luaña A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density J. Am. Chem. Soc. 2002 124 49 14721 14723
64. D. W. Fan et al. X-ray diffraction study of arsenopyrite at high pressure Phys. Chem. Miner. 2011 38 2 95 99
65. 2 J. Phys. Chem. Solids 1985 46 1 113 116
66. 2 pyrite from 0 to 135 GPa Phys. Chem. Miner. 2005 32 8-9 564 567
67. S. Merkel et al. Equation of state, elasticity, and shear strength of pyrite under high pressure Phys. Chem. Miner. 2002 29 1 1 9
68. P. W. Tasker The stability of ionic crystal surfaces J. Phys. C: Solid State Phys. 1979 12 22 4977
69. R. Dovesi, et al. Ab Initio Quantum Simulation in Solid State Chemistry, in Reviews in Computational Chemistry, John Wiley & Sons, Inc., 2005, pp. 1-125