Structure and reactivity of semiconducting mineral surfaces: Convergence of molecular modeling and experiment

Reviews in Mineralogy and Geochemistry

Volumn 42, Issue , 2001, Pages 198-271

  Rosso, Kevin M ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33845536247     PISSN: 15296466     EISSN: None     Source Type: Book Series    
DOI: 10.2138/rmg.2001.42.7     Document Type: Article

References (251)

1. 4 (111) surface. Surf Sci 443:133-153
2. Allan G (1991) Surface core-level shifts and relaxation of Group IVa element chalcogenide semiconductors. Phys Rev B: Cond Mat 43:9594-9598
3. Anchell J, Apra E, Bernholdt D, Borowski P, Bylaska E, Clark T, Clerc D, Dachsel H, de Jong B, Deegan M, Dupuis M, Dyall K, Elwood D, Fann G, Fruchtl H, Glendenning E, Gutowski M, Harrison R, Hess A, Jaffe J, Johnson B, Ju J, Kendall R, Koba R (1999) NWCHEM. Pacific Northwest National Laboratory, Richland, WA, USA
4. 3 and ilmenite. J Mat Chem 6:987-991
5. Aray Y, Bader RFW (1996) Requirements for activation of surface oxygen atoms in MgO using the Laplacian of the electron density. Surf Sci 351:233-249
6. Aray Y, Rodriguez J (1996) Study of NO and CO dissociation on the (100) Cu surface using density functional theory and the topological analysis of the electronic density and its Laplacian. Can J Chem: Rev Can Chim 74:1014-1020
7. Aray Y, Rodriguez J (1998) Study of CO adsorption on the Fe (100) surface using the Laplacian of the electronic charge density. Surf Sci 405:L532-L541
8. 3 thin films. J Phys: Cond Mat 7:L299-L305
9. Ashcroft NW, Mermin ND (1976) Solid State Physics. Holt Saunders, Philadelphia
10. Bader RFW (1990) Atoms in Molecules: A Quantum Theory. Clarendon Press, Oxford
11. Bakken BM, Hochella MF, Jr., Marshall AF, Turner AM (1989) High resolution microscopy of gold in unoxidized ore from the Carlin Mine, Nevada. Econ Geol 84:171-179
12. 4 (111) surface structure by LEED crystallography and energetics. Surf Sci 302:259-279
13. Barker AS, Jr., Remeika JP (1974) Infrared band gap at the metal-nonmetal transition in NiS. Phys Rev B 10:987-994
14. Becker U, Greatbanks SP, Rosso KM, Hillier IH, Vaughan DJ (1997) An embedding approach for the calculation of STM images: Method development and application to galena (PbS). J Chem Phys 107:7537-7542
15. Becker U, Hochella MF, Jr. (1996) The calculation of STM images, STS spectra, and XPS peak shifts for galena: New tools for understanding mineral surface chem. Geochim Cosmochim Acta 60:2413-2426
16. Becker U, Hochella MF, Jr., Apra E (1996) The electronic structure of hematite{001} surfaces: Applications to the interpretation of STM images and heterogeneous surface reactions. Am Min 81:1301-1314
17. Becker U, Rosso KM (2001) Step edges on galena (100): Probing the basis for defect driven surface reactivity at the atomic scale. Am Min (in press)
18. Becker U, Rosso KM, Hochella MF, Jr. (2001) The proximity effect on semiconducting mineral surfaces: A new aspect of mineral surface reactivity and surface complexation theory? Geochim Cosmochim Acta (in press)
19. Bell JLS, Palmer DA, Barnes HL, Drummond SE (1994) Thermal decomposition of acetate: III. Catalysis by mineral surfaces. Geochim Cosmochim Acta 58:4155-4177
20. Berger LI, Pamplin BR (1991) Properties of semiconductors. In Handbook of Chemistry and Physics. Lide DR (ed), p 12.54-12.61.
21. Bertoni CM (1990) Basic structural and electronic properties of semiconductor surfaces. In Interaction of Atoms and Molecules with Solid Surfaces. Bortolani V, March NH, Tosi MP (eds), p 155-200
22. 2 single crystals. J Phys C: Sol State Phys 17:L19-L21
23. 2-X) and its consequences for band structure models. Phys Rev B 43:11926-11936
24. Bither TA, Bouchard RJ, Cloud WH, Donohue PC, Siemons WJ (1968) Transition metal pyrite dichalcogenides. High pressure synthesis and correlation of properties. Inorg Chem 7:2208-2220
25. Bockris JOM, Reddy AKN (1973) Modem Electrochemistry. Plenum Press, New York, 1432 p
26. 2 (M = Fe, Co, or Ni) by analysis of the M 2p core-level photoemission spectra. J Phys: Cond Mat 8:2389-2400
27. Boldish SI, White WB (1998) Optical band gaps of selected ternary sulfide minerals. Am Min 83:865-871
28. Bonnell DA (1993) Scanning Tunneling Microscopy and Spectroscopy: Theory, Techniques, and Applications. VCH, New York
29. Bridgeman CH, Buckingham AD, Skipper NT, Payne MC (1996) Ab initio total energy study of uncharged 2:1 clays and their interaction with water. Mol Phys 89:879-888
30. Briggs GAD, Fisher AJ (1999) STM experiment and atomistic modeling hand in hand: individual molecules on semiconductor surfaces. Surf Sci Rep 33:3-81
31. Bronold M, Pettenkofer C, Jaegermann W (1994a) Surface photovoltage measurements on pyrite (100) cleavage planes: Evidence for electronic bulk defects. J Appl Phys 76:5800-5808
32. 2). Surf Sci 314:L931-L936
33. Buckley AN, Woods R (1984) An X-ray photoelectron spectroscopic study of the oxidation of galena. Appl Surf Sci 17:401-414
34. Buckley AN, Woods R (1987) The surface oxidation of pyrite. Appl Surf Sci 27:437-452
35. Bullett DW (1982) Electronic structure of 3d pyrite- and marcasite-type sulphides. J Phys C: Solid State Phys 15:6163-6174
36. Burns RG, Vaughan DJ (1970) The interpretation of the reflectivity behavior of ore minerals. Am Min 55:1576-1586
37. Calmano W, Forstner U, Hong J (1994) Mobilization and scavenging of heavy metals following resuspension of anoxic sediments from Elbe River. In Environmental Geochemistry of Sulfide Oxidation. Alpers CN, Blowes DW (eds), Am Chem Soc Sym Series, 550, p 298-321
38. Car R, Parrinello M (1985) Unified approach for molecular dynamics and density-functional theory. Phys Rev Lett 55:2471-244
39. Carmichael RS (1989) Practical Handbook of Physical Properties of Rocks and Minerals. CRC Press, 741 p
40. 3 oxides (Me = Ti, V, Cr, Fe, Co, Ni). Faraday Discussions:189-203
41. 3 (Hematite). Phys Rev B: Cond Mat 51:7441-7450
42. Causa M, Dovesi R, Pisani C, Roetti C (1989) Ab initio characterization of the (0001) and (1010) crystal faces of α-alumina. Surf Sci 215:259-271
43. 2 User Guide (1997) Molecular Simulations Inc., San Diego.
44. 3 (0001) as grown by oxygen plasma assisted molecular beam epitaxy. Surf Sci Lett 429:L785-L791
45. Charnock JM, Henderson CMB, Mosselmans JFW, Pattrick RAD (1996) 3d transition metal L-edge X-ray absorption studies of the dichalcogenides of Fe, Co, and Ni. Phys Chem Min 23:403-408
46. Chen CJ (1993) Introduction to Scanning Tunneling Microscopy. Oxford University Press, New York
47. 3 by ultraviolet inverse photoemission spectroscopy. Phys Rev B: Cond Mat 44:10444-10448
48. 3 (0001). Surf Sci 397:278-287
49. Condon NG, Leibsle FM, Lennie AR, Murray PW, Vaughan DJ, Thornton G (1995) Biphase ordering of iron oxide surfaces. Phys Rev Lett 75:1961-1964
50. 4(111). Phys Rev B: Cond Mat 55:15885-15894
51. 3 (0001). Surf Sci 310:L609-L613
52. Cotterill GF, Bartlett R, Hughes AE, Sexton BA (1990) STM investigation of galena surfaces in air. Surf Sci 232:L211-L214
53. Ebert P (1999) Nano-scale properties of defects in compound semiconductor surfaces. Surf Sci Rep 33:125-303
54. Ebert P, Heinrich M, Simon M, Urban K, Lagally MG (1995) Formation of anion vacancies by Langmuir evaporation from InP (110) and GaAs (110) surfaces at low temperatures. Phys Rev B: Cond Mat 51:9696-9701
55. Eggleston CM (1997) Initial oxidation of sulfide sites on a galena surface: Experimental confirmation of an ab initio calculation. Geochim Cosmochim Acta 61:657-660
56. 3 (001) by scanning tunneling microscopy: Implications for interfacial electron transfer reactions. Am Min 84:1061-1070
57. Eagleston CM, Ehrhardt JJ, Stumm W (1996) Surface structural controls on pyrite oxidation kinetics: An XPS-UPS, STM, and modeling study. Am Min 81:1036-1056
58. Eggleston CM, Hochella MF, Jr. (1990) Scanning tunneling microscopy of sulfide surfaces. Geochim Cosmochim Acta 54:1511-1517
59. Eggleston CM, Hochella MF, Jr. (1991) Scanning tunneling microscopy of galena (100): Surface oxidation and sorption of aqueous gold. Science 254:983-986
60. Eggleston CM, Hochella MF, Jr. (1992a) Scanning tunneling microscopy of pyrite (100): Surface structure and step reconstruction. Am Min 77:221-224
61. Eggleston CM, Hochella MF, Jr. (1992b) The structure of hematite (001) surfaces by scanning tunneling microscopy: Image interpretation, surface relaxation, and step structure. Am Min 77:911-922
62. Eggleston CM, Hochella MF, Jr. (1993) Tunneling spectroscopy applied to PbS (001) surfaces: Fresh surfaces, oxidation, and sorption of aqueous Au. Am Min 78:877-883
63. Eggleston CM, Hochella MF, Jr. (1994) Atomic and electronic structure of PbS (100) surfaces and chemisorption-oxidation reactions. In Environmental Geochemistry of Sulfide Oxidation. Alpers CN, Blowes DW (eds), Am Chem Soc Sym Series, 550, p 201-222
64. Eggleston CM, Hug S, Stumm W, Sulzberger B, Afonso MD (1998) Surface complexation of sulfate by hematite surfaces: FTIR and STM observations. Geochim Cosmochim Acta 62:585-593
65. 3 (001) surfaces from aqueous solution - Direct observation of surface mobility and clustering. Geochim Et Cosmochim Acta 57:4843-4850
66. Elsetinow AR, Guevremont JM, Strongin DR, Schoonen MAA, Strongin M (2000) Oxidation of (100) and (111) surfaces of pyrite: Effects of preparation method. Am Min 85:623-626
67. Ettema A, Haas C, Moriarty P, Hughes G (1993) Wave function imaging of the PbS (001) surface with scanning tunneling microscopy. Surf Sci 287:1106-1111
68. 2: The crucial role of electron-lattice interaction. Phys Rev B 57:6350-6359
69. 2) single crystals. J Phys Chem 95:1969-1976
70. 3 (112-3) substrate: a low energy electron diffraction and scanning tunneling microscopy study. Surf Sci 445:11-17
71. 2 as determined from optical and photoelectrochemical measurements. Sol State Comm 74:913-916
72. Folkerts W, Sawatzky GA, Haas C, de Groot RA, Hillebrecht FU (1987) Electronic structure of some 3d transition metal pyrites. J Phys C: Sol State Phys 20:4135-4144
73. 2: An XPS and Mossbaur study. J Sol State Chem 72:137-144
74. Ford RG, Bertsch PM, Farley KJ (1997) Changes in transition and heavy metal partitioning during hydrous iron oxide aging. Env Sci Tech 31:2028-2033
75. 2 and its (100) and (111) surfaces. Surf Sci 336:149-165
76. xO. Phys Rev B-Cond Mat 36:6691-6694
77. 2. Phys Rev B 54:16329-16332
78. 3. Phys Rev B 34:7318-7328
79. Gerson AR, Bredow T (2000) Interpretation of sulphur 2p XPS spectra in sulfide minerals by means of ab initio calculations. Surf Int Anal 29:145-150
80. Gharibi E, Hbika A, Dupre B, Gleitzer C (1990) Electrical properties of pure and titanium doped hematite single crystals in the basal plane at low oxygen pressure. Eur J Sol State Inorg Chem 27:647-658
81. Gibbs GV (1982) Molecules as models for bonding in silicates. Am Min 67:421-450
82. Gibbs GV, Rosso KM, Teter DM, Boisen MB, Bukowinski MST (1999) Model structures and properties of the electron density distribution for low quartz at pressure: A study of the SiO bond. J Mol Struct 486:13-25
83. Gibson AS, LaFemina JP (1996) Structure of mineral surfaces. In Physics and Chemistry of Mineral Surfaces. Brady PV (ed), p 1-62
84. Gleitzer C (1997) Electrical properties of anhydrous iron oxides. In Electrical Properties of Oxide Materials, Key Engineering Materials, 125-126, 355-417
85. 3. Appl Phys A: Mat Sci Proc 53:310-316
86. Goodenough JB (1971) Metallic oxides. In Progress in Solid State Chemistry. Reiss H (ed), p 149-399
87. Gosselin JR, Townsend MG, Tremblay RJ (1976) Electric anomalies at the phase transition in FeS. Sol State Comm 19:799-803
88. Grandke T, Cardona M (1980) Electronic properties of clean and oxygen covered (100) cleaved surfaces of PbS. Surf Sci 92:2-3
89. Grandke T, Ley L, Cardona M (1978) Angle resolved UV photoemission and electronic band structure of the lead chalcogenides. Phys Rev B 18:3847-3871
90. Gratzel M (1989) Heterogeneous photochemical electron transfer. CRC Press, Boca Raton, 159 p
91. 2. Surf Sci 439:163-172
92. 2 (100): Using adsorbed Xe as a probe of mineral surface structure. Surf Sci 391:109-124
93. Guevremont JM, Elsetinow AR, Strongin DR, Bebie J, Schoonen MAA (1998) Structure sensitivity of pyrite oxidation: Comparison of the (100) and (III) planes. Am Min 83:1353-1356
94. 2 (100). Lang 14:1361-1366
95. Guo J, Ellis DE, Lam DJ (1992) Electronic structure and energetics of sapphire (0001) and (1102) surfaces. Phys Rev B: Cond Mat 45:13647-13656
96. Gurin VS (1998) Observation and simulation of PbS nanocrystal formation at the initial steps. Macromol Symp 136:13-16
97. Hamilton WC (1958) Neutron diffraction investigation of the 119K transition in magnetite. Phys Rev 110:1050-1056
98. Hannay NB (1976) Surfaces II. Plenum Press, New York
99. Harrison WA (1980) Electronic Structure and Properties of Solids. Freeman, San Francisco
100. Hass KC, Schneider WF, Curioni A, Andreoni W (1998) The chemistry of water on alumina surfaces: Reaction dynamics from first principles. Science 282:265-268
101. Hehre WJ, Radom L, Schleyer PvR, Pople JA (1986) Ab initio Molecular Orbital Theory. Wiley, New York
102. Hemstreet LA, Jr. (1975) Cluster calculations of the effects of single vacancies of the electronic properties of PbS. Phys Rev B 11:2260-2270
103. 3: An XPS, UPS, Auger, and TPD study. Surf Sci 172:544-556
104. Henrich VE (1985) The surfaces of metal oxides. Rep Prog Phys 48:1481-1541
105. Higgins SR, Hamers RJ (1995) Spatially resolved electrochemistry of the lead sulfide (Galena) (001) surface by electrochemical scanning tunneling microscopy. Surf Sci 324:263-281
106. Higgins SR, Hamers RJ (1996a) Chemical dissolution of the galena (001) surface observed using electrochemical scanning tunneling microscopy. Geochim Cosmochim Acta 60:3067-3073
107. Higgins SR, Hamers RJ (1996b) Morphology and dissolution processes of metal sulfide minerals observed with the electrochemical scanning tunneling microscope. J Vac Sci Tech B 14:1360-1364
108. Hochella MF, Jr. (1988) Auger electron and X-ray photoelectron spectroscopies. In Spectroscopic Methods in Mineralogy and Geology. Hawthorne FC (ed), Reviews in Mineralogy, 18, p 573-638
109. Hochella MF, Jr., Eggleston CM, Elings VB, Parks GA, Brown GE, Jr., Wu CM, Kjoller K (1989) Mineralogy in two dimesions: Scanning tunneling microscopy of semiconducting minerals with implications for geochemical reactivity. Am Min 74:1233-1246
110. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev B 136:864-871
111. 2. J Phys: Cond Mat 5:7827-7836
112. Jaegermann W, Tributsch H (1988) Interfacial properties of semiconducting transition metal chalcogenides. Prog Surf Sci 29:1-167
113. 2). Phys Lett A 80:59-61
114. Jarvis MR, White ID, Godby RW, Payne MC (1997) Supercell technique for total energy calculations of finite charged and polar systems. Phys Rev B: Cond Mat 56:14972-14978
115. Jones RO, Gunnarsson O (1989) The density functional formalism, its applications and prospects. Rev Mod Phys 61:689-746
116. Joseph KS, Pradeep B (1994) Oxide films of copper prepared by the oxidation of copper sulfide films. Pram: J Phys 42:41-47
117. Kaiser WJ, Bell LD, Hecht MH, Grunthaner FJ (1988) Scanning tunneling microscopy characterization of the geometric and electronic structure of hydrogen terminated silicon surfaces. J Vac Sci Tech A: Vac Surf Films 6:519-523
118. Karthe S, Szargan R, Suoninen E (1993) Oxidation of pyrite surfaces: A photoelectron spectroscopic study. Appl Surf Sci 72:157-170
119. 2. Phys Rev B 6:2078-2082
120. Kendelewicz T, Liu P, Brown GE, Nelson EJ (1998) Atomic geometry of the PbS(100) surface. Surf Sci 395:229-238
121. 2. J Nucl Mat 88:185-192
122. Kim BS, Hayes RA, Prestidge CA, Ralston J, Smart RS (1994) Scanning tunneling microscopy studies of galena: The mechanism of oxidation in air. Appl Surf Sci 78:385-397
123. Kim BS, Hayes RA, Prestidge CA, Ralston J, Smart RS (1996) In-situ scanning tunneling microscopy studies of galena surfaces under flotation related conditions. Col Surf A: Physiochem Eng Asp 117:117-129
124. Kim BS, Hayes RA, Prestidge CA, Ralston J, Smart RSC (1995) Scanning tunneling microscopy studies of galena: The mechanisms of oxidation in aqueous solution. Langmuir 11:2554-2562
125. Kim YJ, Westphal C, Ynzunza RX, Wang Z, Galloway HC, Salmeron M, Van Hove MA, Fadley CS (1998) The growth of iron oxide films on Pt (111): A combined XPD, STM, and LEED study. Surf Sci 416:68-111
126. Kleinman L, Bylander DM (1982) Efficacious form for model pseudopotentials. Phys Rev Lett 48:1425-1428
127. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev A 140:1133-1138
128. Kumar RV, Diamant Y, Gedanken A (2000) Sonochemical synthesis and characterization of nanometer-size transition metal oxides from metal acetates. Chem Mat 12:2301-2305
129. 3 (001) surface: A LEED and XPS study. Surf Sci 129:345-354
130. 3. Phys Rev B: Cond Mat 36:3413-3421
131. Laajalehto K, Smart RS, Ralston J, Suoninen E (1993) STM and XPS investigation of reaction of galena in air. Appl Surf Sci 64:29-39
132. 3 single crystals. Phys Rev B: Cond Mat 39:13478-13485
133. LaFemina JP (1992) Total energy calculations of semiconductor surface reconstructions. Surf Sci Rep 16:133-260
134. LaFemina JP, Duke CB (1991) Dependence of oxide surface structure on surface topology and local chemical bonding. J Vac Sci Tech A 9:1847-1855
135. Langel W, Parrinello M (1994) Hydrolysis at stepped MgO surfaces. Phys Rev Lett 73:504-507
136. 2O adsorbed on solid MgO. J Chem Phys 103:3240-3252
137. Lazarides AA, Duke CB, Paton A, Kahn A (1995) Determination of the surface atomic geometry of PbTe (100) by dynamical low energy electron diffraction intensity analysis. Phys Rev B: Cond Mat 52:14895-14905
138. Lee G, Oh SJ (1991) Electronic structures of NiO, CoO, and FeO studied by 2p core level x-ray photoelectron spectroscopy. Phys Rev B 43:14674-14682
139. Leiro JA, Laajalehto K, Kartio I, Heinonen MH (1998) Surface core-level shift and phonon broadening in PbS(100). Surf Sci 413:L918-L923
140. 4 (111) surfaces observed by scanning tunneling microscopy. Phys Rev B: Cond Mat 53:10244-10253
141. 2. Phys Rev Lett 32:470-472
142. Liao LB, Shi NC, Ma ZS, Bai CL (1991) Scanning tunneling microscopy of galena and molybdenite. Chin Sci Bull 36:1989-1992
143. 3 (0001) surfaces: Synchrotron x-ray photoemission studies and thermodynamic calculations. Surf Sci 417:53-65
144. Lokhande CD, Ennaoui A, Patil PS, Giersig M, Muller M, Diesner K, Tributsch H (1998) Process and characterization of chemical bath deposited manganese sulphide (MnS) thin films. Thin Sol Films 330:70-75
145. Lovley DR, Phillips EJP (1988) Novel mode of microbial energy metabolism: Organic carbon oxidation coupled to dissimilatory reduction of iron or manganese. Appl Envl Microbio 54:1472-1480
146. Lovley DR, Phillips EJP, Lonergan DJ (1991) Enzymatic versus nonenzymatic mechanisms for Fe(III) reduction in aquatic sediments. Env Sci Tech 25:1062-1067
147. Luther GW, III (1987) Pyrite oxidation and reduction: Molecular orbital theory considerations. Geochim Cosmochim Acta 51:3193-3199
148. Luther GW, III (1990) The frontier molecular orbital theory approach in geochemical processes. In Aquatic Chemical Kinetics. Stumm W (ed), p 173-198
149. 4 from O K-edge absorption and emission spectroscopy. Phys Rev B 48:2109-2111
150. 3 from first principles calculations. Surf Sci 285:L517-L521
151. Manceau A, Combes JM (1988) Structure of Mn and Fe oxides and oxyhydroxides: A topological approach by EXAFS. Phys Chem Min 15:283-295
152. 2+ clusters. Chem Phys Lett 241:457-462
153. Matheson LJ, Tratnyek PG (1994) Reductive dehalogenation of chlorinated methanes by iron metal. Env Sci Tech 28:2045-2053
154. McEllistrem M, Haase G, Chen D, Hamers RJ (1993) Electrostatic sample-tip interactions in the scanning tunneling microscope. Phys Rev Lett 70:2471-2474
155. McIntyre NS, Zetaruk DG (1977) X-ray photoelectron spectroscopy studies of iron oxides. Anal Chem 49:1521-1529
156. Mian M, Harrison NM, Saunders VR, Flavell WR (1996) An ab initio Hartree-Fock investigation of galena (PbS). Chem Phys Lett 257:627-632
157. Miller RJD, McLendon GL, Nozik AJ, Schmickler W, Willig F (1995) Surface Electron Transfer Processes. VCH, New York
158. Mishra KC, Johnson KH, Schmidt PC (1995) Electronic structure of antimony-doped tin oxide. Phys Rev B 51:13972-13976
159. Mizoguchi T, Inoue M (1966) Nuclear magnetic relaxation in magnetite. J Phys Soc Japan 21:1310-1323
160. 3. Phys Stat Sol A 41:591-594
161. Morrison SR (1976) Semiconductor surfaces. In Surfaces II. Hannay NB (ed), Treatise on Solid State Chemistry, 6B, p 203-264
162. 2, and their isomorphs FeAsS and CoAsS. Phys Chem Min 22:311-317
163. Mullins WM (1989) The effect of Fermi energy on reaction of water with oxide surfaces. Surf Sci 217:459-467
164. Mullins WM, Averbach BL (1988) Surface and properties of silicon and aluminum oxide powders. Surf Sci 206:41-51
165. 1.96S by annealing. Semi Sci Tech 13:1164-1169
166. Nakamura M, Sekiyama A, Namatame H, Kino H, Fujimori A, Misu A, Ikoma H, Matoba M, Anzai S (1994) Opening of a correlation induced band gap in NiS. Phys Rev Lett 73:2891-2894
167. th Anniversary Volume, p 63-116
168. Nesbitt HW, Bancroft GM, Pratt AR, Scaini MJ (1998) Sulfur and iron surface states on fractured pyrite surfaces. Am Min 83:1067-1076
169. Nesbitt HW, Muir IJ (1994) X-ray photoelectron spectroscopic study of a pristine pyrite surface reacted with water vapour and air. Geochim Cosmochim Acta 1994:4667-4679
170. 3+-S surface species on pyrite fracture surfaces, and their 3D electronic states. Am Min 85:850-857
171. Nimick DA, Moore JN (1994) Stratigraphy and chemistry of sulfidic flood plain sediments in the Upper Clark Fork Valley, Montana. In Environmental Geochemistry of Sulfide Oxidation. Alpers CN, Blowes DW (eds), Am Chem Soc Symp Series, 550, p 276-288
172. Noguera C (1996) Physics and Chemistry at Oxide Surfaces. Cambridge University Press, Cambridge
173. Noguera C (2000) Polar oxide surfaces. J Phys: Cond Mat 12:R367-R410
174. Ogawa S, Waki S, Teranishi T (1974) Magnetic and electrical properties of 3d transition metal disulfides having the pyrite structure. Int J Mag 5:349-360
175. Ollonqvist T, Kaurila T, Isokallio M, Punkkinen M, Vayrynen J (1995) Inverse photoemission and photoemission spectra of the PbS (001) surface. J Elec Spec Rel Phen 76:729-734
176. 4. Phys Rev B 55:12813-12817
177. Parr RG, Yang W (1989) Density Functional Theory of Atoms and Molecules. Clarendon Press, Oxford
178. Parsons R (1987) The electric double layer at the solid-solution interface, in Aquatic Surface Chemistry. Stumm W (ed), p 33-47
179. Pashley MD (1989) Electron counting model and its application to island structures on molecular beam epitaxy grown GaAs (001) and ZnSe (001). Phys Rev B 40:10481-10487
180. Payne MC, Teter MP, Allan DC, Arias TA, Joannopoulos JD (1992) Iterative minimization techniques for ab initio total energy calculations: Molecular dynamics and conjugate gradients. Rev Mod Phys 64:1045-1097
181. 2 (100) cleavage planes. Ber Bunsenges Phys Chem 95:560-565
182. Pisani C (1996) Quantum Mechanical Ab initio Calculation of the Properties of Crystalline Materials. Springer-Verlag, Berlin, 328 p
183. Pridmore DF, Shuey RT (1976) The electrical resistivity of galena, pyrite, and chalcopyrite. Am Min 61:248-259
184. Prutton M (1994) Introduction to Surface Physics. Clarendon Press, Oxford
185. Rabii S, Lasseter RH (1974) Band structure of PbPo and trends in the Pb chalcogenides. Phys Rev Lett 33:703-704
186. 2 desorption from Si (100)-2x1. Phys Rev B: Cond Mat 55:4649-4658
187. Raybaud P, Hafner J, Kresse G, Toulhoat H (1997) Ab initio density functional studies of transition metal sulphides: II. Electronic structure. J Phys: Cond Mat 9:11107-11140
188. 3 (0001) surface: An ab initio total energy study. Phys Rev B: Cond Mat 54:14066-14070
189. 3 (0001) and (011-2) surfaces. Surf Rev Lett 5:337-340
190. 4(111) surface structure determined by LEED crystallography. Surf Sci 432:81-94
191. 3(0001) surface as determined via low energy electron diffraction and molecular dynamics simulations. Surf Sci 372:L291-L297
192. Rosso KM, Becker U, Hochella MF, Jr. (1999a) Atomically resolved electronic structure of pyrite {100} surfaces: An experimental and theoretical investigation with implications for reactivity. Am Min 84:1535-1548
193. 2O: Fundamental oxidation mechanisms. Am Min 84:1549-1561
194. Rosso KM, Becker U, Hochella MF, Jr. (2000) Surface defects and self-diffusion on pyrite {100}: An ultra high vacuum scanning tunneling microscopy and theoretical modeling study. Am Min 85:1428-1436
195. Rosso KM, Hochella MF, Jr. (1999) A UHV STM/STS and ab initio investigation of covellite {001} surfaces. Surf Sci 423:364-374
196. Rosso KM, Rustad JR (in press) The structures and energies of AlOOH and FeOOH polymorphs from plane wave pseudopotential calculations. Am Min
197. 3. Europhys Lett 33:447-452
198. 3. J Phys: Cond Mat 8:983-989
199. Santoni A, Paolucci G, Santoro G, Prince KC, Christensen NE (1992) Band structure of lead sulfide. J Phys: Cond Mat 4:6759-6768
200. Saunders VR, Dovesi R, Roetti C, Causa M, Harrison NM, Orlando R, Zicovich-Wilson CM. (1998) CRYSTAL98 User's Manual. University of Torino, Torino.
201. Schaufuss AG, Nesbitt HW, Kartio I, Laajalehto K, Bancroft GM, Szargan R (1998) Reactivity of surface chemical states on fractured pyrite. Surf Sci 411:321-328
202. Schedel-Niedrig T, Weiss W, Schlogl R (1995) Electronic structure of ultrathin ordered iron oxide films grown onto Pt (111). Phys Rev B 52:17449-17460
203. 2). J Phys C: Sol State Phys 9:3363-3369
204. Schmickler W (1995) Tunneling of electrons through thin layers of water. Surf Sci 335:416-421
205. Schwarzenbach RP, Gschwend PM (1990) Chemical transformations of organic pollutants in the aquatic environment. In Aquatic Chemical Kinetics. Stumm W (ed), p 199-233
206. Shaikhutdinov SK, Ritter M, Wang X-G, Over H, Weiss W (1999) Defect
207. 3 (0001) surface structure. Surf Sci 432:L627-L634
208. Sharp TG, Zheng NJ, Tsong IST, Buseck PR (1990) Scanning tunneling microscopy of defects in Ag-bearingand Sb-bearing galena. Am Min 75:1438-1442
209. Sherman DM (1985) The electronic structures of Fe cubed + coordination sites in iron oxides: Application to spectra, bonding and magnetism. Phys Chem Min 12:161-175
210. 3+ charge transfer and electron delocalization in mixed valence iron oxides and silicates. Phys Chem Min 14:355-363
211. 3+ oxides and oxide hydroxides in the near IR to near UV. Am Min 70:1262-1269
212. Shimada K, Mizokawa T, Mamiya K, Saitoh T, Fujimori A, Ono K, Kakizaki A, Ishii T, Shirai M, Kamimura T (1998) Spin-integrated and spin-resolved photoemission study of Fe chalcogenides. Phys Rev B 57:8845-8853
213. 8. J Elec Spec Rel Phen 78:95-98
214. Shoemaker JR, Burggraf LW, Gordon MS (1999) SIMOMM: An integrated molecular orbital/molecular mechanics optimization scheme for surfaces. J Phys Chem A 103:3245-3251
215. Shuey RT (1975) Semiconducting Ore Minerals. Elsevier, Amsterdam
216. Shull CG, Wollan EO, Koehler WC (1951) Neutron scattering and polarization by ferromagnetic materials. Phys Rev 84:912-921
217. Siebert D, Stocker W (1992) Investigation of a (100) surface of pyrite by STM. Phys Stat Sol A 134:K17-K20
218. Siegbahn PEM, Wahlgren U (1991) Cluster modeling of chemisorption energetics. In Metal-Surface Reaction Energetics: Theory and Applications to Heterogeneous Catalysis, Chemisorption, and Surface Diffusion. Shustorovich E (ed), p 1-52
219. Stampfl C, Kreuzer HJ, Payne SH, Pfnur H, Scheffler M (1999a) First principles theory of surface thermodynamics and kinetics. Phys Rev Lett 83:2993-2996
220. Stampfl C, Kreuzer HJ, Payne SH, Scheffler M (1999b) Challenges in predictive calculations of processes at surfaces: Surface thermodynamics and catalytic reactions. Appl Phys A: Mat Sci Proc 69:471-480
221. Stuve EM, Kizhakevariam N (1993) Chemistry and physics of the "liquid"/solid interface: A surface science perspective. J Vac Sci Tech A 11:2217-2224
222. Sze SM (1981) Physics of Semiconductor Devices. Wiley, New York
223. Tasker PW (1979) The stability of ionic crystal surfaces. J Phys C: Sol State Phys 12:4977-4984
224. 3 (0001) by intermediate-energy X-ray photoelectron diffraction. Surf Sci 425:276-286
225. Tian ZR, Tong W, Wang JY, Duan NG, Krishnan VV, Suib SL (1997) Manganese oxide mesoporous structures: Mixed-valent semiconducting catalysts. Science 276:926-930
226. Tossell JA (1977) SCF-Xa scattered wave MO studies of the electronic structure of ferrous iron in octahedral coordination with sulfur. J Chem Phys 66:5712-19
227. Tossell JA, Vaughan DJ (1987) Electronic structure and the chemical reactivity of the surface of galena. Can Min 25:381-392
228. Tossell JA, Vaughan DJ (1992) Theoretical Geochemistry: Applications of Quantum Mechanics in the Earth and Mineral Sciences. Oxford University Press, New York
229. Tossell JA, Vaughan DJ, Johnson KH (1973) Electronic structure of ferric iron octahedrally coordinated to oxygen. Nature 244:42-45
230. Tossell JA, Vaughan DJ, Johnson KH (1974) The electronic structure of rutile, wuestite, and hematite from molecular orbital calculations. Am Min 59:319-334
231. Tung YW, Cohen ML (1969) Relativistic band structure and electronic properties of SnTe, GeTe, PbTe. Phys Rev 180:823-826
232. Uhl M, Siberchicot B (1995) A first principles study of exchange integrals in magnetite. J Phys: Cond Mat 7:4227-4237
233. Ursenbach CP, Calhoun A, Voth GA (1997) A first principles simulation of the semiconductor/water interface. J Chem Phys 106:2811-2818
234. Ursenbach CP, Voth GA (1995) Effect of solvent on semiconductor surface electronic states: A first principles study. J Chem Phys 103:7569-7575
235. van der Heide H, Hemmel R, van Bruggen CF, Haas C (1980) X-ray photoelectron spectra of 3d transition metal pyrites. J Sol State Chem 33:17-25
236. Van Hove MA, Weinberg WH, Chan C-M (1986) Low Energy Electron Diffraction. Springer-Verlag, Berlin
237. Vanderbilt D (1990) Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B 41:7892-7895
238. Vaughan DJ, Becker U, Wright K (1997) Sulphide mineral surfaces: Theory and experiment. Int J Min Proc 51:1-14
239. Vaughan DJ, Tossell JA (1978) Major transition metal oxide minerals: Their electronic structures and the interpretation of mineralogical properties. Can Min 16:159-168
240. Vaughan DJ, Tossell JA, Johnson KH (1974) The bonding of ferrous iron to sulphur and oxygen: A comparative study using SCF-Xa scattered wave molecular orbital calculations. Geochim Cosmochim Acta 38:993-1005
241. 3) (0001) surface: Evidence for domains of distinct chemistry. Phys Rev Lett 81:1038-1041
242. 3. Surf Sci 385:217-239
243. Weimer M, Kramar J, Baldeschwieler JD (1989) Band bending and the apparent barrier height in scanning tunneling microscopy. Phys Rev B: Cond Mat 39:5572-5575
244. 4 multilayer on Pt(111) identified by low energy electron diffraction. Phys Rev Lett 71:1848-1851
245. Wright K, Hillier IH, Vaughan DJ, Vincent MA (1999a) Cluster models of the dissociation of water on the surface of galena (PbS). Chem Phys Lett 299:527-531
246. Wright K, Hillier IH, Vincent MA, Kresse G (1999b) Dissociation of water on the surface of galena (PbS): A comparison of periodic and cluster models. J Chem Phys 111:6942-6946
247. Zaanen J, Sawatzky GA, Allen JW (1985) Band gaps and electronic structure of transition metal compounds. Phys Rev Lett 55:418-421
248. Zangwill A (1988) Physics at Surfaces. Cambridge University Press
249. Zhang Z, Satpathy S (1991) Electron states, magnetism, and the Verwey transition in magnetite. Phys Rev B 44:13319-13331
250. Zheng NJ, Wilson IH, Knipping U, Burt DM, Krinsley DH, Tsong IST (1988) Atomically resolved scanning tunneling microscopy images of dislocations. Phys Rev B: Cond Mat 38:12780-12782
251. Zicovich-Wilson CM (1998) LoptCG, Valencia, Spain