메뉴 건너뛰기




Volumn 9, Issue , 2008, Pages

Periodic density functional theory calculations of bulk and the (010) surface of goethite

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; ANOXIC CONDITIONS; CORRELATION; CRYSTAL STRUCTURE; GOETHITE; METHODOLOGY; NUMERICAL METHOD; POLLUTANT TRANSPORT;

EID: 44649100202     PISSN: None     EISSN: 14674866     Source Type: Journal    
DOI: 10.1186/1467-4866-9-4     Document Type: Article
Times cited : (79)

References (52)
  • 1
    • 0002515371 scopus 로고    scopus 로고
    • Metal oxide surfaces and their interactions with aqueous solutions and microbial organisms
    • 10.1021/cr980011z 11848981
    • Brown GE Henrich VE Casey WH Metal oxide surfaces and their interactions with aqueous solutions and microbial organisms Chemical Reviews 1999, 99:77-174 10.1021/cr980011z 11848981
    • (1999) Chemical Reviews , vol.99 , pp. 77-174
    • Brown, G.E.1    Henrich, V.E.2    Casey, W.H.3
  • 3
    • 37249012926 scopus 로고    scopus 로고
    • Coprecipitation of arsenate with metal oxides. 2. Nature, mineralogy, and reactivity of iron(III) precipitates
    • 10.1021/es070382+ 18200851
    • Violante A Del Gaudio S Pigna M Coprecipitation of arsenate with metal oxides. 2. Nature, mineralogy, and reactivity of iron(III) precipitates Environmental Science & Technology 2007, 41:8275-8280 10.1021/ es070382+ 18200851
    • (2007) Environmental Science & Technology , vol.41 , pp. 8275-8280
    • Violante, A.1    Del Gaudio, S.2    Pigna, M.3
  • 4
    • 36048967267 scopus 로고    scopus 로고
    • Irreversible adsorption of methyl arsenic, arsenate, and phosphate onto goethite in arsenic and phosphate binary systems
    • 10.1016/j.jcis.2007.09.024
    • Zhang JS Stanforth R Pehkonen SO Irreversible adsorption of methyl arsenic, arsenate, and phosphate onto goethite in arsenic and phosphate binary systems Journal of Colloid and Interface Science 2008, 317:35-43 10.1016/j.jcis.2007.09.024
    • (2008) Journal of Colloid and Interface Science , vol.317 , pp. 35-43
    • Zhang, J.S.1    Stanforth, R.2    Pehkonen, S.O.3
  • 5
    • 0032703431 scopus 로고    scopus 로고
    • Aspects of goethite surface microtopography, structure, chemistry, and reactivity
    • Rakovan J Becker U Hochella MF Aspects of goethite surface microtopography, structure, chemistry, and reactivity American Mineralogist 1999, 84:884-894
    • (1999) American Mineralogist , vol.84 , pp. 884-894
    • Rakovan, J.1    Becker, U.2    Hochella, M.F.3
  • 6
    • 33751269963 scopus 로고    scopus 로고
    • Molecular dynamics simulations of electrolyte solutions at the (100) goethite surface
    • 10.1021/jp0636569
    • Kerisit S Ilton ES Parker SC Molecular dynamics simulations of electrolyte solutions at the (100) goethite surface Journal of Physical Chemistry B 2006, 110:20491-20501 10.1021/jp0636569
    • (2006) Journal of Physical Chemistry B , vol.110 , pp. 20491-20501
    • Kerisit, S.1    Ilton, E.S.2    Parker, S.C.3
  • 7
    • 0035051060 scopus 로고    scopus 로고
    • Structures and energies of AlOOH and FeOOH polymorphs from plane wave pseudopotential calculation
    • Rosso KM Rustad JR Structures and energies of AlOOH and FeOOH polymorphs from plane wave pseudopotential calculation American Mineralogist 2001, 86:312-317
    • (2001) American Mineralogist , vol.86 , pp. 312-317
    • Rosso, K.M.1    Rustad, J.R.2
  • 8
    • 0029729638 scopus 로고    scopus 로고
    • Molecular statics calculations for iron oxide and oxyhydroxide minerals: Toward a flexible model of the reactive mineral-water interface
    • 10.1016/0016-7037(96)00035-X
    • Rustad JR Felmy AR Hay BP Molecular statics calculations for iron oxide and oxyhydroxide minerals: Toward a flexible model of the reactive mineral-water interface Geochimica et Cosmochimica Acta 1996, 60:1563-1576 10.1016/0016-7037(96)00035-X
    • (1996) Geochimica Et Cosmochimica Acta , vol.60 , pp. 1563-1576
    • Rustad, J.R.1    Felmy, A.R.2    Hay, B.P.3
  • 9
    • 13444287471 scopus 로고    scopus 로고
    • Molecular dynamics simulations of the goethite-water interface
    • 10.1080/0892702031000065683
    • Shroll RM Straatsma TP Molecular dynamics simulations of the goethite-water interface Molecular Simulation 2003, 29:1-11 10.1080/ 0892702031000065683
    • (2003) Molecular Simulation , vol.29 , pp. 1-11
    • Shroll, R.M.1    Straatsma, T.P.2
  • 10
    • 0000749316 scopus 로고    scopus 로고
    • Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water
    • 10.1103/PhysRevB.58.13901
    • de Leeuw NH Parker SC Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water Physical Review B 1998, 58:13901-13908 10.1103/PhysRevB.58.13901
    • (1998) Physical Review B , vol.58 , pp. 13901-13908
    • de Leeuw, N.H.1    Parker, S.C.2
  • 13
    • 84984146678 scopus 로고
    • Neutron Diffraction Studies of α-FeOOH
    • 10.1002/pssb.19680260205
    • Szytula A Burewicz A Dmitrijevic Z Neutron Diffraction Studies of α-FeOOH Physica Status Solidi 1968, 26:429-434 10.1002/ pssb.19680260205
    • (1968) Physica Status Solidi , vol.26 , pp. 429-434
    • Szytula, A.1    Burewicz, A.2    Dmitrijevic, Z.3
  • 14
    • 0037098888 scopus 로고    scopus 로고
    • Adsorption of glyphosate on goethite: Molecular characterization of surface complexes
    • 10.1021/es010295w 12141488
    • Sheals J Sjoberg S Persson P Adsorption of glyphosate on goethite: Molecular characterization of surface complexes Environmental Science & Technology 2002, 36:3090-3095 10.1021/es010295w 12141488
    • (2002) Environmental Science & Technology , vol.36 , pp. 3090-3095
    • Sheals, J.1    Sjoberg, S.2    Persson, P.3
  • 15
    • 14244258228 scopus 로고    scopus 로고
    • Computational modeling of azotobactin-goethite/diaspore interactions: Applications to molecular force measurements and siderophore-mineral reactivity
    • 10.1016/j.chemgeo.2004.10.007
    • Kendall TA Hochella MF Becker U Computational modeling of azotobactin-goethite/diaspore interactions: Applications to molecular force measurements and siderophore-mineral reactivity Chemical Geology 2005, 216:17-35 10.1016/j.chemgeo.2004.10.007
    • (2005) Chemical Geology , vol.216 , pp. 17-35
    • Kendall, T.A.1    Hochella, M.F.2    Becker, U.3
  • 16
    • 2442537377 scopus 로고    scopus 로고
    • Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    • 10.1103/PhysRevB.54.11169
    • Kresse G Furthmüller J Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Physical Review B 1996, 54:11169-11186 10.1103/PhysRevB.54.11169
    • (1996) Physical Review B , vol.54 , pp. 11169-11186
    • Kresse, G.1    Furthmüller, J.2
  • 17
    • 25744460922 scopus 로고
    • Projector Augmented-Wave Method
    • 10.1103/PhysRevB.50.17953
    • Blöchl PE Projector Augmented-Wave Method Physical Review B 1994, 50:17953-17979 10.1103/PhysRevB.50.17953
    • (1994) Physical Review B , vol.50 , pp. 17953-17979
    • Blöchl, P.E.1
  • 18
    • 0011236321 scopus 로고    scopus 로고
    • From ultrasoft pseudopotentials to the projector augmented-wave method
    • 10.1103/PhysRevB.59.1758
    • Kresse G Joubert D From ultrasoft pseudopotentials to the projector augmented-wave method Physical Review B 1999, 59:1758-1775 10.1103/ PhysRevB.59.1758
    • (1999) Physical Review B , vol.59 , pp. 1758-1775
    • Kresse, G.1    Joubert, D.2
  • 19
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • 10.1103/PhysRevLett.77.3865 10062328
    • Perdew JP Burke K Ernzerhof M Generalized gradient approximation made simple Physical Review Letters 1996, 77:3865-3868 10.1103/ PhysRevLett.77.3865 10062328
    • (1996) Physical Review Letters , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 21
    • 1842816907 scopus 로고
    • Special Points for Brillouin-Zone Integrations
    • 10.1103/PhysRevB.13.5188
    • Monkhorst HJ Pack JD Special Points for Brillouin-Zone Integrations Physical Review B 1976, 13:5188-5192 10.1103/PhysRevB.13.5188
    • (1976) Physical Review B , vol.13 , pp. 5188-5192
    • Monkhorst, H.J.1    Pack, J.D.2
  • 24
    • 0000720337 scopus 로고
    • High-precision sampling for Brillouin-zone integration in metals
    • 10.1103/PhysRevB.40.3616
    • Methfessel M Paxton AT High-precision sampling for Brillouin-zone integration in metals Physical Review B 1989, 40:3616-3621 10.1103/ PhysRevB.40.3616
    • (1989) Physical Review B , vol.40 , pp. 3616-3621
    • Methfessel, M.1    Paxton, A.T.2
  • 25
    • 0001486791 scopus 로고    scopus 로고
    • Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
    • 10.1103/PhysRevB.57.1505
    • Dudarev S Botton GA Savrasov SY Humphreys CJ Sutton AP Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Physical Review B 1998, 57:1505-1509 10.1103/ PhysRevB.57.1505
    • (1998) Physical Review B , vol.57 , pp. 1505-1509
    • Dudarev, S.1    Botton, G.A.2    Savrasov, S.Y.3    Humphreys, C.J.4    Sutton, A.P.5
  • 26
    • 45849154813 scopus 로고    scopus 로고
    • First-principles calculation of the structure and magnetic phases of hematite
    • 10.1103/PhysRevB.69.165107
    • Rollmann G Rohrbach A Entel P Hafner J First-principles calculation of the structure and magnetic phases of hematite Physical Review B 2004, 69:165107 10.1103/PhysRevB.69.165107
    • (2004) Physical Review B , vol.69 , pp. 165107
    • Rollmann, G.1    Rohrbach, A.2    Entel, P.3    Hafner, J.4
  • 27
    • 0001189010 scopus 로고    scopus 로고
    • COMPASS: An ab initio force-field optimized for condensed-phase applications - Overview with details on alkane and benzene compounds
    • 10.1021/jp980939v
    • Sun H COMPASS: An ab initio force-field optimized for condensed-phase applications - Overview with details on alkane and benzene compounds Journal of Physical Chemistry B 1998, 102:7338-7364 10.1021/jp980939v
    • (1998) Journal of Physical Chemistry B , vol.102 , pp. 7338-7364
    • Sun, H.1
  • 28
    • 34047266045 scopus 로고    scopus 로고
    • Dynamics and structure of hydration water on rutile and cassiterite nanopowders studied by quasielastic neutron scattering and molecular dynamics simulations
    • 10.1021/jp067242r
    • Mamontov E Vlcek L Wesolowski DJ Dynamics and structure of hydration water on rutile and cassiterite nanopowders studied by quasielastic neutron scattering and molecular dynamics simulations Journal of Physical Chemistry C 2007, 111:4328-4341 10.1021/jp067242r
    • (2007) Journal of Physical Chemistry C , vol.111 , pp. 4328-4341
    • Mamontov, E.1    Vlcek, L.2    Wesolowski, D.J.3
  • 29
    • 0032519385 scopus 로고    scopus 로고
    • Intrinsic proton affinity of reactive surface groups of metal (hydr)oxides: Application to iron (hydr)oxides
    • 10.1006/jcis.1997.5245
    • Venema P Hiemstra T Weidler PG van Riemsdijk WH Intrinsic proton affinity of reactive surface groups of metal (hydr)oxides: Application to iron (hydr)oxides Journal of Colloid and Interface Science 1998, 198:282-295 10.1006/jcis.1997.5245
    • (1998) Journal of Colloid and Interface Science , vol.198 , pp. 282-295
    • Venema, P.1    Hiemstra, T.2    Weidler, P.G.3    van Riemsdijk, W.H.4
  • 30
    • 20144383991 scopus 로고    scopus 로고
    • Quantitative IR characterization of the acidity of various oxide catalysts
    • 10.1016/j.micromeso.2005.02.020
    • Onfroy T Clet G Houalla M Quantitative IR characterization of the acidity of various oxide catalysts Microporous and Mesoporous Materials 2005, 82:99-104 10.1016/j.micromeso.2005.02.020
    • (2005) Microporous and Mesoporous Materials , vol.82 , pp. 99-104
    • Onfroy, T.1    Clet, G.2    Houalla, M.3
  • 31
    • 0000544675 scopus 로고
    • Hydrogen Bonding in Solids
    • Springer, New York Dunitz JD, Hemmerich P, Holm RH, Ibers JA, Jorgensen CK, Neilands JB, Reinen D, Williams RJP
    • Novak A Hydrogen Bonding in Solids Structure and Bonding 18: Large Molecules Springer, New York Dunitz JD, Hemmerich P, Holm RH, Ibers JA, Jorgensen CK, Neilands JB, Reinen D, Williams RJP 1974, 177-216
    • (1974) Structure and Bonding 18: Large Molecules , pp. 177-216
    • Novak, A.1
  • 32
    • 2342450565 scopus 로고    scopus 로고
    • Molecular dynamics investigation of ferrous-ferric electron transfer in a hydrolyzing aqueous solution: Calculation of the pH dependence of the diabatic transfer barrier and the potential of mean force
    • 10.1063/1.1687318 15267673
    • Rustad JR Rosso KM Felmy AR Molecular dynamics investigation of ferrous-ferric electron transfer in a hydrolyzing aqueous solution: Calculation of the pH dependence of the diabatic transfer barrier and the potential of mean force Journal of Chemical Physics 2004, 120:7607-7615 10.1063/1.1687318 15267673
    • (2004) Journal of Chemical Physics , vol.120 , pp. 7607-7615
    • Rustad, J.R.1    Rosso, K.M.2    Felmy, A.R.3
  • 33
    • 15844373330 scopus 로고    scopus 로고
    • ATR-FTIR characterization of inner-sphere and outer-sphere carbonate surface complexes on hematite
    • 10.1016/j.gca.2004.08.002
    • Bargar JR Kubicki JD Reitmeyer RL Davis JA ATR-FTIR characterization of inner-sphere and outer-sphere carbonate surface complexes on hematite Geochimica et Cosmochimica Acta 2005, 69:1527-1542 10.1016/ j.gca.2004.08.002
    • (2005) Geochimica Et Cosmochimica Acta , vol.69 , pp. 1527-1542
    • Bargar, J.R.1    Kubicki, J.D.2    Reitmeyer, R.L.3    Davis, J.A.4
  • 34
    • 34548593455 scopus 로고    scopus 로고
    • An ab initio and classical molecular dynamics investigation of the structural and vibrational properties of talc and pyrophyllite
    • 10.1021/jp072959f
    • Larentzos JP Greathouse JA Cygan RT An ab initio and classical molecular dynamics investigation of the structural and vibrational properties of talc and pyrophyllite Journal of Physical Chemistry C 2007, 111:12752-12759 10.1021/jp072959f
    • (2007) Journal of Physical Chemistry C , vol.111 , pp. 12752-12759
    • Larentzos, J.P.1    Greathouse, J.A.2    Cygan, R.T.3
  • 35
    • 34447509927 scopus 로고    scopus 로고
    • 2O interface: Comparison of cluster and periodic slab DFT predictions
    • 10.1111/j.1365-2389.2007.00936.x
    • 2O interface: Comparison of cluster and periodic slab DFT predictions European Journal of Soil Science 2007, 58:978-988 10.1111/j.1365-2389.2007.00936.x
    • (2007) European Journal of Soil Science , vol.58 , pp. 978-988
    • Paul, K.W.1    Kubicki, J.D.2    Sparks, D.L.3
  • 38
    • 0011083273 scopus 로고    scopus 로고
    • Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Møller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors
    • 10.1021/jp960976r
    • Scott AP Radom L Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Møller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors Journal of Physical Chemistry 1996, 100:16502-16513 10.1021/jp960976r
    • (1996) Journal of Physical Chemistry , vol.100 , pp. 16502-16513
    • Scott, A.P.1    Radom, L.2
  • 39
    • 33751155123 scopus 로고
    • Inelastic neutron scattering (TFXA) study of hydrogen modes in α-FeOOH (goethite) and γ-FeOOH (lepidocrocite)
    • 10.1021/j100015a059
    • Hall PG Clarke NS Maynard SCP Inelastic neutron scattering (TFXA) study of hydrogen modes in α-FeOOH (goethite) and γ-FeOOH (lepidocrocite) Journal of Physical Chemistry 1995, 99:5666-5673 10.1021/ j100015a059
    • (1995) Journal of Physical Chemistry , vol.99 , pp. 5666-5673
    • Hall, P.G.1    Clarke, N.S.2    Maynard, S.C.P.3
  • 41
    • 0030602291 scopus 로고    scopus 로고
    • Intrinsic proton affinity of reactive surface groups of metal (hydr)oxides: The bond valence principle
    • 10.1006/jcis.1996.0666
    • Hiemstra T Venema P Van Riemsdijk WH Intrinsic proton affinity of reactive surface groups of metal (hydr)oxides: The bond valence principle Journal of Colloid and Interface Science 1996, 184:680-692 10.1006/jcis.1996.0666
    • (1996) Journal of Colloid and Interface Science , vol.184 , pp. 680-692
    • Hiemstra, T.1    Venema, P.2    Van Riemsdijk, W.H.3
  • 43
    • 0025285249 scopus 로고
    • A systematic entropy relationship for the general-base catalysis of the deprotonation of a carbon acid - A quantitative probe of transition-state solvation
    • 10.1021/ja00158a043
    • Bunting JW Stefanidis D A systematic entropy relationship for the general-base catalysis of the deprotonation of a carbon acid - A quantitative probe of transition-state solvation Journal of the American Chemical Society 1990, 112:779-786 10.1021/ja00158a043
    • (1990) Journal of the American Chemical Society , vol.112 , pp. 779-786
    • Bunting, J.W.1    Stefanidis, D.2
  • 44
    • 34247525113 scopus 로고    scopus 로고
    • Study of a family of 40 hydroxylated beta-cristobalite surfaces using empirical potential energy functions
    • 10.1021/jp0678608
    • Nangia S Washton NM Mueller KT Study of a family of 40 hydroxylated beta-cristobalite surfaces using empirical potential energy functions Journal of Physical Chemistry C 2007, 111:5169-5177 10.1021/jp0678608
    • (2007) Journal of Physical Chemistry C , vol.111 , pp. 5169-5177
    • Nangia, S.1    Washton, N.M.2    Mueller, K.T.3
  • 45
    • 84984146678 scopus 로고
    • Neutron Diffraction Studies of α-FeOOH
    • 10.1002/pssb.19680260205
    • Szytula A Burewicz A Dmitrijevic Z Neutron Diffraction Studies of α-FeOOH Physica Status Solidi 1968, 26:429-434 10.1002/ pssb.19680260205
    • (1968) Physica Status Solidi , vol.26 , pp. 429-434
    • Szytula, A.1    Burewicz, A.2    Dmitrijevic, Z.3
  • 46
    • 0013644544 scopus 로고
    • Selected terrestrial minerals and their infrared absorption spectral data (4000-300 cm-1)
    • Academic Press, New York Karr C Jr
    • Liese HC Selected terrestrial minerals and their infrared absorption spectral data (4000-300 cm-1) Infrared and Raman Spectroscopy of Lunar and Terrestrial Minerals Academic Press, New York Karr C Jr 1975, 197-229
    • (1975) Infrared and Raman Spectroscopy of Lunar and Terrestrial Minerals , pp. 197-229
    • Liese, H.C.1
  • 48
    • 37049107401 scopus 로고
    • Confirmation of Surface-Structures of Goethite (α-FeOOH) and Phosphated Goethite by Infrared Spectroscopy
    • 10.1039/f19767201082
    • Parfitt RL Russell JD Farmer VC Confirmation of Surface-Structures of Goethite (α-FeOOH) and Phosphated Goethite by Infrared Spectroscopy Journal of the Chemical Society, Faraday I 1976, 72:1082-1087 10.1039/f19767201082
    • (1976) Journal of the Chemical Society, Faraday I , vol.72 , pp. 1082-1087
    • Parfitt, R.L.1    Russell, J.D.2    Farmer, V.C.3
  • 49
    • 0001415585 scopus 로고
    • Surface-Structures of Gibbsite Goethite and Phosphated Goethite
    • 10.1038/248220a0
    • Russell JD Parfitt RL Fraser AR Farmer VC Surface-Structures of Gibbsite Goethite and Phosphated Goethite Nature 1974, 248:220-221 10.1038/ 248220a0
    • (1974) Nature , vol.248 , pp. 220-221
    • Russell, J.D.1    Parfitt, R.L.2    Fraser, A.R.3    Farmer, V.C.4
  • 50
    • 44649153639 scopus 로고
    • Ph.D Thesis, University of Exeter
    • Clarke NS Ph.D Thesis, University of Exeter 1984
    • (1984)
    • Clarke, N.S.1
  • 52
    • 0007554242 scopus 로고
    • Ultrarotspektroskopische Bestimmung der Metall-Sauerstoff-Abstande in Hydroxyden, Basischen Salzen und Salzhydraten
    • Hartert E Glemser OZ Ultrarotspektroskopische Bestimmung der Metall-Sauerstoff-Abstande in Hydroxyden, Basischen Salzen und Salzhydraten Zeitschrift fur Elektrochemie 1956, 60:746-751
    • (1956) Zeitschrift Fur Elektrochemie , vol.60 , pp. 746-751
    • Hartert, E.1    Glemser, O.Z.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.