Identification of pyrite valence band contributions using synchrotron-excited X-ray photoelectron spectroscopy

American Mineralogist

Volumn 89, Issue 2-3, 2004, Pages 382-389

  Nesbitt, H W ^a   Berlich, A G ^b   Harmer, S L ^a   Uhlig, I ^b   Bancroft, G M ^a   Szargan, R ^b  

^a UNIVERSITY OF WESTERN ONTARIO   (Canada)

^b UNIVERSITY OF LEIPZIG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; DANGLING BONDS; IRON; MOLECULAR ORBITALS; PHOTONS; PYRITES; SURFACE STATES; X RAY PHOTOELECTRON SPECTROSCOPY;

ELECTRONIC SURFACE STATE; EXPERIMENTAL EVIDENCE; ORBITAL CONTRIBUTION; SIGNAL INTENSITIES; SPECTRAL ASSIGNMENTS; SURFACE-STATE CONTRIBUTIONS; THEORETICAL CALCULATIONS; X-RAY SOURCES;

VALENCE BANDS;

CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; IRON SULFIDE; LATTICE DYNAMICS; PYRITE;

EID: 1642352720     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am-2004-2-319     Document Type: Article

References (34)

1. Bancroft, G.M. and Hu, Y.F. (1999) Photoelectron Spectra of Inorganic and Organometallic molecules in the gas phase using synchrotron radiation. In E.I. Solomon and A.B.P. Lever, Eds., Inorganic Electronic Structure and Spectroscopy, 1, 443-512, Wiley, New York.
2. Briggs, D. and Seah, M.P. (1990) Practical Surface Science, 657 p. Wiley, Chichester, U.K.
3. 2). Surface Science, 314, L931-L936.
4. Bullett, D.W. (1982) Electronic structure of 3d pyrite- and marcasite-type sulphides. Journal of Physics C: Solid State Physics, 15, 6163-6174.
5. Burns, R.G. and Vaughan, D.J. (1970) Interpretation of the reflectivity behaviour of ore minerals. In C. Karr Jr., Ed., Infrared and Raman Spectroscopy of Lunar and Terrestrial Minerals, 514p. New York, Academic, New York.
6. 2: the crucial role of electron-lattice interaction. Physical Review B, 57, 6350-6359.
7. Folkerts, W., Sawatzky, G.A., Haas, C., de Groot, R.A., and Hillebrecht, F.U. (1987) Electronic structure of some 3D transition-metal pyrites. Journal of Physics C: Solid State Physics, 20, 4135-4144.
8. Gelius, V. (1974) Recent progress in ESCA studies of gases. Journal of Electron Spectroscopy and Related Phenomena, 5, 985-1057.
9. 2 compounds with pyrite, marcasite and arsenopyrite structures. Journal of Solid State Chemistry, 5, 144-152.
10. 2. Physical Review B, 32, 3745-3752.
11. Hüfner, S. (1995) Photoelectron Spectroscopy, 516 p. Springer, Berlin.
12. Kühne, H.-M., Jaegermann, W., and Tributsch, H. (1984) The electronic band character of Ru dichalcogenides and its significance for the photoelectrolysis of water. Chemical Physics Letters, 112, 160-164.
13. 2. Journal of Physics: Condensed Matter, 10, 1687-1697.
14. 3 single crystals. Physical Review B, 39, 13478-13485.
15. 2 (M = Fe, Co, Ni, Cu, Zn). Physical Review B, 29, 6774-6783.
16. 2. Physical Review Letters, 9, 470-472.
17. Leiro, J.A., Laajalehto, K., Kartio, I., and Heinonen, M.H. (1998) Surface core-level shift and phonon broadening in PbS (100). Surface Science, 412/413, L918-L923.
18. Mycroft, J.R., Bancroft, G.M., McIntyre, N.S., Lorimer, J.W., and Hill, I.R. (1990) Detection of sulphur and polysulphides on electrochemically oxidized pyrite surfaces by X-ray photoelectron spectroscopy and Raman spectroscopy. Journal of Electroanalytical Chemistry, 292, 139-152.
19. Mycroft, J.M., Nesbitt, H.W., and Pratt, A.R. (1995) X-ray photoelectron and Auger electron spectroscopy of air-oxidized pyrrhotite: distribution of oxidized species with depth. Geochimica Cosmochimica Acta, 59, 721-733.
20. Nesbitt, H.W., Bancroft, G.M., Pratt, A.R., and Scaini, M.J. (1998) Sulfur and iron surface states on fractured pyrite surfaces. American Mineralogist, 83, 1067-1076.
21. 3+-S surface species on pyrite fracture surfaces and their 3d electronic states. American Mineralogist, 85, 850-957.
22. Nesbitt, H.W., Uhlig, I., and Szargan, R. (2002) Surface reconstruction and Aspolymerization at fractured loellingite surfaces. American Mineralogist, 87, 1000-1004.
23. Nesbitt, H.W., Uhlig, I., Bancroft, G.M., and Szargan, R. (2003) Resonant XPS study of the pyrite valence band with implications for molecular orbital contributions. American Mineralogist, 88, 1279-1286.
24. 2 (100) cleavage planes. Berichte der Bunsen-Gesellschaft für Physikalische Chemie, 95, 560-565.
25. Raybaud, P., Hafner, J. Kresse, G., and Taulhoat, H. (1997) Ab initio density functional studies of transition-metal sulphides: II. Electronic structure. Journal of Physics: Condensed Matter, 9, 11107-11140.
26. 2O: Fundamental oxidation mechanisms: American Mineralogist, 84, 1549-1561.
27. Schaufuss, A.G., Nesbitt, H.W., Scaini, M.J., Höchst, H., Bancroft, G.M., and Szargan, R. (2000) Reactivity of surface sites on fractured arsenopyrite (FeAsS) toward oxygen. American Mineralogist, 85, 1754-1766.
28. 3+ coordination sites in iron oxides: Applications to spectra, bonding and magnetism. Physics and Chemistry of Minerals, 12, 161-175.
29. Shirley, D.A., (1972) High-resolution X-ray photoemission spectrum of the valence bands of gold. Physical Review B, 5, 4709-4714.
30. Tanuma, S., Powell, C.J., and Penn, D.R. (1991) Calculations of electron inelastic mean free paths III. Surface and Interfacial Analysis, 17, 927-939.
31. 2, where M = Mn, Fe, Co, Ni, Cu, Zn) and the bulk properties of pyrite from Local Density Approximation (LDA) band structure calculations. Physics and Chemistry of Minerals, 20, 248-254.
32. Todd, E.C., Sherman, D.M., and Purton, J.A. (2003) Surface oxidation of pyrite under ambient atmospheric and aqueous (pH = 2 to 10) conditions: Electronic structure and mineralogy from X-ray absorption spectroscopy. Geochimica et Cosmochimica Acta, 67, 881-893.
33. van der Heide, H., Hemmel, R., van Bruggen, C.F., and Haas, C. (1980) X-ray photoelectron spectra of 3d transition metal to pyrites. Journal of Solid State Chemistry, 33, 17-25.
34. Yeh, J.J. and Lindau, I. (1985) Atomic Data and Nuclear Data Tables (32). Academic Press, Oxford.