Bonding in alpha-quartz (SiO2): A view of the unoccupied states

American Mineralogist

Volumn 85, Issue 5-6, 2000, Pages 732-738

  Garvie, Laurence A J ^a   Rez, Peter ^a   Alvarez, Jose R ^a   Buseck, Peter R ^a   Craven, Alan J ^b   Brydson, Rik ^c  

^a ARIZONA STATE UNIVERSITY   (United States)

^b UNIVERSITY OF GLASGOW   (United Kingdom)

^c UNIVERSITY OF LEEDS   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHARGE TRANSFER; CONDUCTION BANDS; ELECTRON ENERGY LOSS SPECTROSCOPY; ELECTRON SCATTERING; ENERGY DISSIPATION; ENERGY GAP; MAGNETIC CORES; QUARTZ; SILICON; TRANSMISSION ELECTRON MICROSCOPY;

BAND STRUCTURE CALCULATION; JOINT DENSITY OF STATE; PARTIAL DENSITIES; PSEUDOPOTENTIAL METHOD; RELATIVE ENERGIES; SPECTRAL FEATURE; TOTAL DENSITY OF STATE; VALENCE-BAND DENSITIES;

CRYSTAL ATOMIC STRUCTURE;

CRYSTAL STRUCTURE; QUARTZ; SILICA;

EID: 0034048048     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am-2000-5-611     Document Type: Article

References (52)

1. Bart, F., Jollet, F., Duraud, J.P., and Douillard, L. (1993) Electronic structure of α-quartz: A XANES study of empty states. Physica Status Solidi (b), 176, 163-176.
2. Bart, F., Gautier, M., Jollet, F., and Duraud, J.P. (1994) Electronic structure of the (0001) and (10-10) quartz surfaces and of their defects as observed by reflection electron energy loss spectroscopy (EELS). Surface Science, 306, 342-358.
3. Brydson, R. (1991) Interpretation of near-edge structure in the electron energy-loss spectrum. Electron Microscopical Society of America Bulletin, 21, 57-67.
4. Brydson, R., Sauer, H., and Engel, W. (1992) Electron energy loss near-edge structure as an analytical tool - The study of minerals. In M.M. Disko, C.C. Ahn, and B. Fultz, Eds. Transmission electron energy loss spectrometry in materials science, p. 131-154. The Minerals, Metals and Materials Society, Warrendale, Illinois.
5. Ceperley, D.M. and Alder, B.J. (1980) Ground state of the electron gas by a stochastic method. Physical Review Letters, 45, 566-569.
6. Chelikowsky, J.R. and Schluter, M. (1977) Electron states in α-quartz: A self-consistent pseudopotential calculation. Physical Review B, 15, 4020-4029.
7. 2. In Mineralogical Society of America Reviews in Mineralogy, 29, 331-368.
8. Cruickshank, D.W.J. (1985) A reassessment of dπ-pπ bonding in the tetrahedral oxyanions of second row elements. Journal of Molecular Structure, 130, 177-191.
9. Davoli, I., Paris, E., Stizza, S., Benfatto, M., Fanfoni, M., Gargano, A., Bianconi, A., and Seifert, F. (1992) Structure of densified vitreous silica: silicon and oxygen XANES spectra and multiple scattering calculations. Physics and Chemistry of Minerals, 19, 171-175.
10. 2 investigated via all-electron calculations and photoemission spectroscopy. Solid State Communications, 95, 313-317.
11. Egerton, R.F. (1996) Electron Energy-Loss Spectroscopy in the Electron Microscope. (Second Edition) Plenum Press, New York.
12. Garvie, L.A.J. and Buseck, PR. (1998) Ferrous/ferric ratios from nanometer-sized areas in minerals. Nature, 396, 667-670.
13. 2,3, edge by parallel electron energy-loss spectroscopy (PEELS). American Mineralogist, 84, 946-964.
14. 2,3 edges in inorganic manganese compounds. Physics and Chemistry of Minerals, 21, 191-206.
15. Garvie, L.A.J., Craven, A.J. and Brydson, R. (1994) Use of electron-energy loss near-edge fine structure in the study of minerals. American Mineralogist, 79, 411-425.
16. Garvie, L.A.J., Brydson, R., and Craven, A.J. (1995a) A parallel electron energy-loss spectroscopy (PEELS) study of boron in minerals: the electron energy-loss near-edge structure (ELNES) of the B K-edge. American Mineralogist, 80, 1132-1144.
17. Garvie, L.A.J., Buseck, P.R., and Craven, A.J. (1995b) Electron-loss near-edge structure (ELNES) as a probe of valence and coordination number. Canadian Mineralogist, 33, 1157-1166.
18. 2: An electron energy-loss spectroscopy (EELS) study of the low-loss region. Solid State Communications, 106, 303-307.
19. Godby, R.W., Schluter, M., and Sham, L.J. (1986) Accurate exchange-correlation potential for silicon and its discontinuity on addition of an electron. Physical Review Letters, 56, 2415-2418.
20. Gibbs, G.V., Downs, J.W., and Boisen, M.B. Jr. (1994) The elusive SiO bond. In Mineralogical Society of America Reviews in Mineralogy, 29, 331-368.
21. de Groot, F.M.F., Grioni, M., Fuggle, J.C., Ghijsen, J., Sawatzky, G.A., and Petersen, H. (1989) Oxygen 1s x-ray-absorption edges of transition-metal oxides. Physical Review B, 40, 5715-5723.
22. 3 investigated by electron energy loss spectroscopy. Physica Status Solidi (a), 150, 153-161.
23. Gupta, R.P. (1985) Electronic structure of crystalline and amorphous silicon dioxide. Physical Review B, 32, 8278-8292.
24. 2,3-edges of silicates. Microscopy. Microanalysis, Microstructures, 3, 213-219.
25. Janes, N and Oldfield, E. (1986) Oxygen-17 NMR study of bonding in silicates: The d-orbital controversy. Journal of the American Chemical Society, 108, 5743-5753.
26. Jansen, R.W. and Sankey, O.F. (1987) Ab initio linear combination of pseudo-atomic-orbital scheme for the electronic-properties of semiconductorsæresults for 10 materials. Physical Review B, 36, 6520-6531.
27. Jollet, F. and Noguera, C. (1993) Core hole effect on the XAS Si K edge shape in α-quartz. Physica Status Solidi (b), 179, 473-488.
28. Kasrai, M., Yin, Z.F., Bancroft, G.M., and Tan, K.H. (1993) X-ray-fluorescence measurements of X-ray-absorption near edge structure at the Si, P, and S L-edges. Journal of Vacuum Science and Technology A-Vacuum Surfaces and Films, 11, 2694-2699.
29. Leapman, R.D., Rez, P., and Mayers, D.F. (1980) K-shell, L-shell and M-shell generalized oscillator-strengths and ionization cross-sections for fast electron collisions. Journal of Chemical Physics, 72, 1232-1243.
30. Lehman, G. and Taut, M. (1972) On the numerical calculation of the density of states and related properties. Physica Status Solidi (b), 54, 469-477.
31. 2,3-edge XANES of α-quartz and stishovite. Solid State Communications, 87, 613-617.
32. 2) polymorphs: The structural characterization of opal. American Mineralogist, 79, 622-632.
33. Li, D., Bancroft, G.M., Kasrai, M., Fleet, M.E., Yang, B.X., Feng, X.H., Tan, K. and Peng, M. (1994b) Sulfer K- and L-edge X-ray absorption spectroscopy of sphalerite, chalcopyrite and stannite. Physics and Chemistry of Minerals, 20, 489-499.
34. Liebau, F. (1985) Structural Chemistry of Silicates. Structure, Bonding, and Classification. Springer-Verlag, Berlin Heidelberg.
35. McComb, D.W., Hansen, P.L., and Brydson, R. (1991) A study of silicon ELNES in nesosilicates. Microscopy, Microanalysis, Microstructures, 2, 561-568.
36. Nithianandam, V.J. and Schnatterly, S.E. (1988) Soft x-ray emission and inelastic electron scattering study of the electronic excitation in amorphous and crystalline silicon dioxide. Physical Review B, 38, 5547-5553.
37. Perdew, J.P. and Levy, M. (1983) Physical content of the exact Kohn-Sham orbital energiesæ Band-gaps and derivative discontinuities. Physical Review Letters, 51, 1884-1887.
38. Poe, B., Seifert, F., Sharp, T., and Wu, Z. (1997) ELNES spectroscopy of mixed Si coordination minerals. Physics and Chemistry of Minerals, 24, 477-487.
39. Rez, P. (1992) Energy loss fine structure. In M.M. Disko, C.C. Ahn, and B. Fultz, Eds., Transmission Electron Energy Loss Spectrometry in Materials Science, p. 107-130. The Minerals, Metals and Materials Society, Warrendale, Pennsylvania.
40. Rez, P., Bruley, J., Brohan, P., Payne, M., and Garvie L.A.J. (1995) Review of methods for calculating near edge structure. Ultramicroscopy, 59, 159-167.
41. Sankey, O.F. and Niklewski, D.J. (1989) Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems. Physical Review B, 40, 3979-3995.
42. 2: α-quartz and stishovite. Journal of Physics: Condensed Matter, 5, 867-874.
43. Tanaka, I., Kawai, J., and Adachi, H. (1995) Near-edge x-ray-absorption fine structure of crystalline silicon dioxide. Physical Review B, 52, 11733-11739.
44. Tossell, J.A. (1973) Interpretation of K X-ray emission spectra and chemical bonding in oxides of Mg, Al and Si using quantitative molecular orbital theory. Geochimica et Cosmochimica Acta, 37, 583-594.
45. _(1975) The electronic structures of silicon, aluminum, and magnesium in tetrahedral coordination with oxygen from SCF-Xα MO calculations. Journal of the American Chemical Society, 97, 4840-4844.
46. _(1976) SCF-Xα studies of the electronic structures of C, Si and Ge oxides. Journal of Physics and Chemistry of Solids. 37, 1043-1050.
47. van Aken, P.A., Sharp, T.G., and Seifert, F. (1998) Electron-beam induced amorphitization of stishovite: Silicon-coordination change observed using Si K-edge extended electron energy-loss fine structure. Physics and Chemistry of Minerals, 25, 83-93.
48. Weng, X., Rez, P., and Sankey, O.F. (1989) Pseudo-atomic-orbital band theory applied to electron-energy-loss near-edge structures. Physical Review B, 40, 5694-5704.
49. Wu, Z. and Seifert, F. (1996) Theoretical analysis of Si and O XANES spectra of zircon and alpha-quartz. Solid State Communications, 99, 773-778.
50. 2 polymorphs: a comparison of ELNES and XANES spectra. Journal of Physics: Condensed Matter, 8, 3323-3336.
51. 2,3 and O K edges. Journal of Physics: Condensed Matter, 10, 8083-8092.
52. Xu, Y. and Ching, W.Y. (1991) Electronic and optical properties of all polymorphic forms of silicon dioxide. Physical Review B, 44, 11048-11059.