XPS and ab initio calculation of surface states of sulfide minerals: Pyrite, chalcopyrite and molybdenite

Molecular Simulation

Volumn 32, Issue 15, 2006, Pages 1207-1212

  Von Oertzen, G U ^a   Harmer, S L ^a   Skinner, W M ^a  

^a UNIVERSITY OF SOUTH AUSTRALIA   (Australia)

Author keywords

Ab initio quantum chemical calculations; Sulfide minerals; Surface states; X ray photoelectron spectroscopy

Indexed keywords

BINDING ENERGY; CHARGE DISTRIBUTION; FRACTURE; PYRITES; SURFACES; X RAY PHOTOELECTRON SPECTROSCOPY;

AB INITIO QUANTUM CHEMICAL CALCULATIONS; MOLYBDENITES; SURFACE STATES;

SULFIDE MINERALS;

EID: 34548430401     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020601081616     Document Type: Conference Paper

References (17)

1. W.A. Deer, R.A. Howie, J. Zussman. An Introduction to The RockForming Minerals, 2nd ed., Longman, London (1992).
2. P. Altermatt, T.F. Kiesewetter, K. Ellmer, H. Tributsch. Specifying targets of future research in photovoltaic devices containing pyrite (FeS2) by numerical, modeling. Solar Energy Mater. Solar Cells, 71(2), 181. (2002).
3. S. Nakamura, A. Yamamoto. Electrodeposition of pyrite (FeS2) thin films for photovoltaic cells, solar energy materials and solar cells. Solar Energy Mater. Solar Cells, 65(1-4), 79 (2001).
4. 2 batteries. Mater. Sci. Forum, 486-487, 658 (2005).
5. 2 primary batteries. J. Electrochem. Soc., 149(11), 1499 (2002).
6. S.B. Lalvani, M. Sharmi. Pyrite-assisted water electrolysis. Int. J. Hydrogen Energy, 10(7-8), 447 (1985).
7. Z. Yongfeng, L. Hongjie, C Haiyong, Y. Ting, Z. Yajie. Simultaneous production of hydrogen and oxidation of pyrite slurries. Int. J. Hydrogen Energy, 17(1.0), 763 (1992).
8. H. Höchst, M. Bissen, M.A. Engelhardt, D. Crossley. Design study of a high resolution soft X-ray monochromator with a movable variable groove density grating. Nuclear Inst. Meth. Phys. Res. A, 319, 121. (.1992).
9. M.V. Fisher, N. Steinhauser, D. Eisert, B. Mason, F. Middleton, H. Höchst. Combining rotation and translation in a variable line space high-resolution soft-X-ray monochromator: Design requirements and performance evaluation of a novel grating mount. Nuclear Inst. Meth. Phys. Res. A, 347, 264 (1994).
10. M. Bissen, M. Fisher, G. Rogers, D. Eisert, K. Kleman, T. Nelson, B. Mason, F. Middleton. First results of SRC's new high-energy resolution variable line density grating monochromator beamline: HERMON. Rev Sci. Inst., 66, 2072 (1995).
11. M. Segall, D.P.L.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne. First-principles simulation: ideas, illustrations and the CASTEP code. J. Phys.: Cond. Matt., 14(11), 2717 (2002).
12. A.D. Becke. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A, 38, 3098 (1988).
13. J.P. Perdew, K. Burke, M. Ernzerhof. Generalised gradient approximation made simple. Phys. Rev Lett., 77, 3865 (1996).
14. S.L. Harmer, A.R. Pratt, H.W Nesbitt, M.E. Fleet. Sulfur species at chalcopyrite (CuFeS2) fracture surfaces. Am. Miner., 89, 1026 (2004).
15. H.W. Nesbitt, G.M. Bancroft, A.R. Pratt, M.J. Scaini. Sulfur and iron surface states on fractured pyrite surfaces. Am. Miner., 83, 1067.
16. Sulfur and iron surface states on fractured pyrite surfaces. American Mineralogist, 83, 1067 (1998).
17. G.U. von Oertzen, W.M. Skinner, H.W. Nesbitt. Ab inito and x-ray photoelectron spectroscopy study of the bulk and surface electronic structure of pyrite (100) with implications for reactivity. Phys. Rev. B, 72, 235427 (2005).