메뉴 건너뛰기




Volumn 116, Issue 9, 2012, Pages 5460-5475

Anion and cation order in iodide-bearing Mg/Zn-Al layered double hydroxides

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ATOMIC SCALE; DYNAMIC DISORDER; EXAFS; EXTENDED X-RAY ABSORPTION FINE STRUCTURE SPECTRUM; GEOMETRY OPTIMIZATION; INTERLAYER SPACES; LAYERED DOUBLE HYDROXIDES; LOCAL ORDER; NEAR-FIELD; PAIR DISTRIBUTION FUNCTION ANALYSIS; STRUCTURAL INFORMATION; SUPER CELL; SYNCHROTRON X RAY POWDER DIFFRACTION; XRD;

EID: 84858141907     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp2119636     Document Type: Article
Times cited : (45)

References (75)
  • 1
    • 80054123268 scopus 로고    scopus 로고
    • Rapid aqueous release of fission products from high burn-up LWR fuel: Experimental results and correlations with fission gas release
    • Johnson, L.; Günther-Leopold, I.; Kobler Waldis, J.; Linder, H. P.; Low, J.; Cui, D.; Ekeroth, E.; Spahiu, K.; Evins, L. S. Rapid aqueous release of fission products from high burn-up LWR fuel: Experimental results and correlations with fission gas release J. Nucl. Mater. 2012, 420 (1-3) 54-62
    • (2012) J. Nucl. Mater. , vol.420 , Issue.1-3 , pp. 54-62
    • Johnson, L.1    Günther-Leopold, I.2    Kobler Waldis, J.3    Linder, H.P.4    Low, J.5    Cui, D.6    Ekeroth, E.7    Spahiu, K.8    Evins, L.S.9
  • 2
    • 77953698580 scopus 로고    scopus 로고
    • Modeling experimental results of diffusion of alkaline solutions through a compacted bentonite barrier
    • Fernandez, R.; Cuevas, J.; Mäder, U. K. Modeling experimental results of diffusion of alkaline solutions through a compacted bentonite barrier Cem. Concr. Res. 2010, 40 (8) 1255-1264
    • (2010) Cem. Concr. Res. , vol.40 , Issue.8 , pp. 1255-1264
    • Fernandez, R.1    Cuevas, J.2    Mäder, U.K.3
  • 3
    • 33748858856 scopus 로고    scopus 로고
    • Structural aspects of layered double hydroxides
    • Duan, X. Evans, D. G. Ed. Springer-Verlag: Berlin, 2006
    • Evans, D. G.; Slade, R. C. T. Structural aspects of layered double hydroxides. In Layered Double Hydroxides; Duan, X.; Evans, D. G., Ed. Springer-Verlag: Berlin, 2005, 2006; Vol. 119, pp 1-87.
    • (2005) Layered Double Hydroxides , vol.119 , pp. 1-87
    • Evans, D.G.1    Slade, R.C.T.2
  • 4
    • 0011302736 scopus 로고    scopus 로고
    • Crystal structure and X-ray identification of layered double hydroxides
    • Rives, V. Nova Science Publishers Inc. New York
    • Drits, V. A.; Bookin, A. S. Crystal structure and X-ray identification of layered double hydroxides. In Layered Double Hydroxides: Present and Future; Rives, V., Ed.; Nova Science Publishers Inc.: New York, 2001; 439 pp.
    • (2001) Layered Double Hydroxides: Present and Future , pp. 439
    • Drits, V.A.1    Bookin, A.S.2
  • 5
    • 0037877706 scopus 로고
    • The principles determining the structure of complex ionic crystals
    • Pauling, L. The principles determining the structure of complex ionic crystals J. Am. Chem. Soc. 1929, 51, 1010-1026
    • (1929) J. Am. Chem. Soc. , vol.51 , pp. 1010-1026
    • Pauling, L.1
  • 9
    • 0242669194 scopus 로고    scopus 로고
    • Structure of the Fe(II-III) layered double hydroxysulphate green rust two from Rietveld analysis
    • Simon, L.; Francois, M.; Refait, P.; Renaudin, G.; Lelaurain, M.; Genin, J. M. R. Structure of the Fe(II-III) layered double hydroxysulphate green rust two from Rietveld analysis Solid State Sci. 2003, 5 (2) 327-334
    • (2003) Solid State Sci. , vol.5 , Issue.2 , pp. 327-334
    • Simon, L.1    Francois, M.2    Refait, P.3    Renaudin, G.4    Lelaurain, M.5    Genin, J.M.R.6
  • 11
    • 11044233593 scopus 로고    scopus 로고
    • Cationic ordering and second-staging structures in copper-chromium and zinc-chromium layered double hydroxides
    • Taviot-Guého, C.; Leroux, F.; Payen, C.; Besse, J. P. Cationic ordering and second-staging structures in copper-chromium and zinc-chromium layered double hydroxides Appl. Clay Sci. 2005, 28 (1-4) 111-120
    • (2005) Appl. Clay Sci. , vol.28 , Issue.1-4 , pp. 111-120
    • Taviot-Guého, C.1    Leroux, F.2    Payen, C.3    Besse, J.P.4
  • 12
    • 0031433948 scopus 로고    scopus 로고
    • Cation ordering in synthetic layered double hydroxides
    • Vucelic, M.; Jones, W.; Moggridge, G. D. Cation ordering in synthetic layered double hydroxides Clays Clay Miner. 1997, 45 (6) 803-813
    • (1997) Clays Clay Miner. , vol.45 , Issue.6 , pp. 803-813
    • Vucelic, M.1    Jones, W.2    Moggridge, G.D.3
  • 13
    • 46849089263 scopus 로고    scopus 로고
    • Mg/Al ordering in layered double hydroxides revealed by multinuclear NMR spectroscopy
    • Sideris, P. J.; Nielsen, U. G.; Gan, Z. H.; Grey, C. P. Mg/Al ordering in layered double hydroxides revealed by multinuclear NMR spectroscopy Science 2008, 321 (5885) 113-117
    • (2008) Science , vol.321 , Issue.5885 , pp. 113-117
    • Sideris, P.J.1    Nielsen, U.G.2    Gan, Z.H.3    Grey, C.P.4
  • 14
    • 79958847979 scopus 로고    scopus 로고
    • Identification and quantification of defects in the cation ordering in Mg/Al layered double hydroxides
    • Cadars, S.; Layrac, G.; Gerardin, C.; Deschamps, M.; Yates, J. R.; Tichit, D.; Massiot, D. Identification and quantification of defects in the cation ordering in Mg/Al layered double hydroxides Chem. Mater. 2011, 23 (11) 2821-2831
    • (2011) Chem. Mater. , vol.23 , Issue.11 , pp. 2821-2831
    • Cadars, S.1    Layrac, G.2    Gerardin, C.3    Deschamps, M.4    Yates, J.R.5    Tichit, D.6    Massiot, D.7
  • 15
    • 77954431989 scopus 로고    scopus 로고
    • Plane-wave density functional theory study on the structural and energetic properties of cation-disordered Mg-Al layered double hydroxides
    • Yan, H.; Wei, M.; Ma, J.; Evans, D. G.; Duan, X. Plane-wave density functional theory study on the structural and energetic properties of cation-disordered Mg-Al layered double hydroxides J. Phys. Chem. A 2010, 114 (27) 7369-7376
    • (2010) J. Phys. Chem. A , vol.114 , Issue.27 , pp. 7369-7376
    • Yan, H.1    Wei, M.2    Ma, J.3    Evans, D.G.4    Duan, X.5
  • 16
    • 0023362595 scopus 로고
    • Interlamellar chemistry of hydrotalcites. 1. Polymerization of silicate anions
    • Schutz, A.; Biloen, P. Interlamellar chemistry of hydrotalcites. 1. Polymerization of silicate anions J. Solid State Chem. 1987, 68 (2) 360-368
    • (1987) J. Solid State Chem. , vol.68 , Issue.2 , pp. 360-368
    • Schutz, A.1    Biloen, P.2
  • 18
    • 33947505477 scopus 로고    scopus 로고
    • Order and disorder among the layered double hydroxides: Combined Rietveld and DIFFaX approach
    • Radha, A. V.; Kamath, P. V.; Shivakumara, C. Order and disorder among the layered double hydroxides: Combined Rietveld and DIFFaX approach Acta Crystallogr. 2007, B63, 243-250
    • (2007) Acta Crystallogr. , vol.63 , pp. 243-250
    • Radha, A.V.1    Kamath, P.V.2    Shivakumara, C.3
  • 19
    • 53349142672 scopus 로고    scopus 로고
    • Molecular modeling of the structure and dynamics of the interlayer species of ZnAlCl layered double hydroxide
    • Pisson, J.; Morel, J. P.; Morel-Desrosiers, N.; Taviot-Gueho, C.; Malfreyt, P. Molecular modeling of the structure and dynamics of the interlayer species of ZnAlCl layered double hydroxide J. Phys. Chem. B 2008, 112 (26) 7856-7864
    • (2008) J. Phys. Chem. B , vol.112 , Issue.26 , pp. 7856-7864
    • Pisson, J.1    Morel, J.P.2    Morel-Desrosiers, N.3    Taviot-Gueho, C.4    Malfreyt, P.5
  • 20
    • 33748757884 scopus 로고    scopus 로고
    • Molecular dynamics modeling of the structures and binding energies of alpha-nickel hydroxides and nickel-aluminum layered double hydroxides containing various interlayer guest anions
    • Li, H.; Ma, J.; Evans, D. G.; Zhou, T.; Li, F.; Duan, X. Molecular dynamics modeling of the structures and binding energies of alpha-nickel hydroxides and nickel-aluminum layered double hydroxides containing various interlayer guest anions Chem. Mater. 2006, 18 (18) 4405-4414
    • (2006) Chem. Mater. , vol.18 , Issue.18 , pp. 4405-4414
    • Li, H.1    Ma, J.2    Evans, D.G.3    Zhou, T.4    Li, F.5    Duan, X.6
  • 21
    • 77957606201 scopus 로고    scopus 로고
    • Inorganic-organic hybrid materials: Layered zinc hydroxide salts with intercalated porphyrin sensitizers
    • Demel, J.; Kubat, P.; Jirka, I.; Kovar, P.; Pospisil, M.; Lang, K. Inorganic-organic hybrid materials: Layered zinc hydroxide salts with intercalated porphyrin sensitizers J. Phys. Chem. C 2010, 114 (39) 16321-16328
    • (2010) J. Phys. Chem. C , vol.114 , Issue.39 , pp. 16321-16328
    • Demel, J.1    Kubat, P.2    Jirka, I.3    Kovar, P.4    Pospisil, M.5    Lang, K.6
  • 22
    • 77953014211 scopus 로고    scopus 로고
    • Molecular dynamics computer simulations of the effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids
    • Kalinichev, A. G.; Kumar, P. P.; Kirkpatrick, R. J. Molecular dynamics computer simulations of the effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids Philos. Mag. 2010, 90 (17-18) 2475-2488
    • (2010) Philos. Mag. , vol.90 , Issue.17-18 , pp. 2475-2488
    • Kalinichev, A.G.1    Kumar, P.P.2    Kirkpatrick, R.J.3
  • 23
  • 24
    • 34748875370 scopus 로고    scopus 로고
    • Molecular dynamics simulation of the energetics and structure of layered double hydroxides intercalated with carboxylic acids
    • Kumar, P. P.; Kalinichev, A. G.; Kirkpatrick, R. J. Molecular dynamics simulation of the energetics and structure of layered double hydroxides intercalated with carboxylic acids J. Phys. Chem. C 2007, 111 (36) 13517-13523
    • (2007) J. Phys. Chem. C , vol.111 , Issue.36 , pp. 13517-13523
    • Kumar, P.P.1    Kalinichev, A.G.2    Kirkpatrick, R.J.3
  • 25
    • 0000938854 scopus 로고    scopus 로고
    • Interlayer arrangement of hydrated MgAl layered double hydroxides containing guest terephthalate anions: Comparison of simulation and measurement
    • Newman, S. P.; Williams, S. J.; Coveney, P. V.; Jones, W. Interlayer arrangement of hydrated MgAl layered double hydroxides containing guest terephthalate anions: Comparison of simulation and measurement J. Phys. Chem. B 1998, 102 (35) 6710-6719
    • (1998) J. Phys. Chem. B , vol.102 , Issue.35 , pp. 6710-6719
    • Newman, S.P.1    Williams, S.J.2    Coveney, P.V.3    Jones, W.4
  • 26
    • 0031145573 scopus 로고    scopus 로고
    • Simulation of layered double hydroxide intercalates
    • Aicken, A. M.; Bell, I. S.; Coveney, P. V.; Jones, W. Simulation of layered double hydroxide intercalates. Adv. Mater. 1997, 9, (6), 496 -&.
    • (1997) Adv. Mater. , vol.9 , Issue.6 , pp. 496
    • Aicken, A.M.1    Bell, I.S.2    Coveney, P.V.3    Jones, W.4
  • 27
    • 77955308072 scopus 로고    scopus 로고
    • DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple
    • Fraccarollo, A.; Cossi, M.; Marchese, L. DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple Chem. Phys. Lett. 2010, 494 (4-6) 274-278
    • (2010) Chem. Phys. Lett. , vol.494 , Issue.4-6 , pp. 274-278
    • Fraccarollo, A.1    Cossi, M.2    Marchese, L.3
  • 28
    • 77649232303 scopus 로고    scopus 로고
    • Interlayer structure of iodide intercalated layered double hydroxides (LDHs)
    • Prasanna, S. V.; Kamath, P. V.; Shivakumara, C. Interlayer structure of iodide intercalated layered double hydroxides (LDHs) J. Colloid Interface Sci. 2010, 344 (2) 508-512
    • (2010) J. Colloid Interface Sci. , vol.344 , Issue.2 , pp. 508-512
    • Prasanna, S.V.1    Kamath, P.V.2    Shivakumara, C.3
  • 29
    • 65549115597 scopus 로고    scopus 로고
    • Bromide-ion distribution in the interlayer of the layered double hydroxides of Zn and Al: Observation of positional disorder
    • Prasanna, S. V.; Radha, A. V.; Kamath, P. V.; Kannan, S. Bromide-ion distribution in the interlayer of the layered double hydroxides of Zn and Al: Observation of positional disorder Clays Clay Miner. 2009, 57 (1) 82-92
    • (2009) Clays Clay Miner. , vol.57 , Issue.1 , pp. 82-92
    • Prasanna, S.V.1    Radha, A.V.2    Kamath, P.V.3    Kannan, S.4
  • 30
    • 64049083705 scopus 로고    scopus 로고
    • X-ray absorption in atomic iodine in the K-edge region
    • Gomilsek, J. P.; Arcon, I.; de Panfilis, S.; Kodre, A. X-ray absorption in atomic iodine in the K-edge region Phys. Rev. A 2009, 79 (3) 032514
    • (2009) Phys. Rev. A , vol.79 , Issue.3 , pp. 032514
    • Gomilsek, J.P.1    Arcon, I.2    De Panfilis, S.3    Kodre, A.4
  • 31
    • 77957838440 scopus 로고    scopus 로고
    • Probing the hydration structure of polarizable halides: A multiedge XAFS and molecular dynamics study of the iodide anion
    • Fulton, J. L.; Schenter, G. K.; Baer, M. D.; Mundy, C. J.; Dang, L. X.; Balasubramanian, M. Probing the hydration structure of polarizable halides: A multiedge XAFS and molecular dynamics study of the iodide anion J. Phys. Chem. B 2010, 114 (40) 12926-12937
    • (2010) J. Phys. Chem. B , vol.114 , Issue.40 , pp. 12926-12937
    • Fulton, J.L.1    Schenter, G.K.2    Baer, M.D.3    Mundy, C.J.4    Dang, L.X.5    Balasubramanian, M.6
  • 32
    • 0034517145 scopus 로고    scopus 로고
    • Dependence of EXAFS (extended X-ray absorption fine structure) parameters of iodide anions in various solvents upon a solvent parameter
    • Tanida, H.; Watanabe, I. Dependence of EXAFS (extended X-ray absorption fine structure) parameters of iodide anions in various solvents upon a solvent parameter Bull. Chem. Soc. Jpn. 2000, 73 (12) 2747-2752
    • (2000) Bull. Chem. Soc. Jpn. , vol.73 , Issue.12 , pp. 2747-2752
    • Tanida, H.1    Watanabe, I.2
  • 35
    • 55149122044 scopus 로고    scopus 로고
    • Measurement of x-ray multielectron photoexcitations at the i K-edge
    • D'Angelo, P.; Zitolo, A.; Migliorati, V.; Pavel, N. V. Measurement of x-ray multielectron photoexcitations at the I K-edge Phys. Rev. B 2008, 78 (14) 144105
    • (2008) Phys. Rev. B , vol.78 , Issue.14 , pp. 144105
    • D'Angelo, P.1    Zitolo, A.2    Migliorati, V.3    Pavel, N.V.4
  • 37
    • 22044443437 scopus 로고    scopus 로고
    • X-ray absorption spectroscopic studies on model compounds for biological iodine and bromine
    • Feiters, M. C.; Kupper, F. C.; Meyer-Klaucke, W. X-ray absorption spectroscopic studies on model compounds for biological iodine and bromine J. Synchrotron Radiat. 2005, 12, 85-93
    • (2005) J. Synchrotron Radiat. , vol.12 , pp. 85-93
    • Feiters, M.C.1    Kupper, F.C.2    Meyer-Klaucke, W.3
  • 39
    • 0021027165 scopus 로고
    • Anion-exchange properties of hydrotalcite-like compounds
    • Miyata, S. Anion-exchange properties of hydrotalcite-like compounds Clays Clay Miner. 1983, 31 (4) 305-311
    • (1983) Clays Clay Miner. , vol.31 , Issue.4 , pp. 305-311
    • Miyata, S.1
  • 40
    • 33846820258 scopus 로고    scopus 로고
    • Dehydrochlorination behavior of a chloride ion-intercalated hydrotalcite-like compound during thermal decomposition
    • Kameda, T.; Yoshioka, T.; Watanabe, K.; Uchida, M.; Okuwaki, A. Dehydrochlorination behavior of a chloride ion-intercalated hydrotalcite-like compound during thermal decomposition Appl. Clay Sci. 2007, 35 (3-4) 173-179
    • (2007) Appl. Clay Sci. , vol.35 , Issue.3-4 , pp. 173-179
    • Kameda, T.1    Yoshioka, T.2    Watanabe, K.3    Uchida, M.4    Okuwaki, A.5
  • 41
    • 32544442190 scopus 로고    scopus 로고
    • Uptake of chloride ion from aqueous solution by calcined layered double hydroxides: Equilibrium and kinetic studies
    • Lv, L. A.; He, J.; Wei, M.; Evans, D. G.; Duan, X. Uptake of chloride ion from aqueous solution by calcined layered double hydroxides: Equilibrium and kinetic studies Water Res. 2006, 40 (4) 735-743
    • (2006) Water Res. , vol.40 , Issue.4 , pp. 735-743
    • Lv, L.A.1    He, J.2    Wei, M.3    Evans, D.G.4    Duan, X.5
  • 42
    • 0027677473 scopus 로고
    • Recent advances in magnetic-structure determination by neutron powder diffraction
    • Rodriguez-Carvajal, J. Recent advances in magnetic-structure determination by neutron powder diffraction Physica B 1993, 192 (1-2) 55-69
    • (1993) Physica B , vol.192 , Issue.1-2 , pp. 55-69
    • Rodriguez-Carvajal, J.1
  • 45
    • 0027644246 scopus 로고
    • Application of symmetrized harmonics expansion to correction of the preferred orientation effect
    • Jarvinen, M. Application of symmetrized harmonics expansion to correction of the preferred orientation effect J. Appl. Crystallogr. 1993, 26, 525-531
    • (1993) J. Appl. Crystallogr. , vol.26 , pp. 525-531
    • Jarvinen, M.1
  • 46
    • 0001884442 scopus 로고
    • Diffraction line-profiles and Scherrer constants for materials with cylindrical crystallites
    • Feb
    • Langford, J. I.; Louer, D. Diffraction line-profiles and Scherrer constants for materials with cylindrical crystallites J. Appl. Crystallogr. 1982, 15 (Feb) 20-26
    • (1982) J. Appl. Crystallogr. , vol.15 , pp. 20-26
    • Langford, J.I.1    Louer, D.2
  • 47
    • 0001436539 scopus 로고    scopus 로고
    • Phenomenological model of anisotropic peak broadening in powder diffraction
    • Stephens, P. W. Phenomenological model of anisotropic peak broadening in powder diffraction J. Appl. Crystallogr. 1999, 32, 281-289
    • (1999) J. Appl. Crystallogr. , vol.32 , pp. 281-289
    • Stephens, P.W.1
  • 48
    • 52649163377 scopus 로고    scopus 로고
    • Nanoscale structural order from the atomic pair distribution function (PDF): There's plenty of room in the middle
    • Billinge, S. J. L. Nanoscale structural order from the atomic pair distribution function (PDF): There's plenty of room in the middle J. Solid State Chem. 2008, 181 (7) 1695-1700
    • (2008) J. Solid State Chem. , vol.181 , Issue.7 , pp. 1695-1700
    • Billinge, S.J.L.1
  • 49
    • 68749105834 scopus 로고    scopus 로고
    • PDFgetX2: A GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data
    • Qiu, X.; Thompson, J. W.; Billinge, S. J. L. PDFgetX2: A GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data J. Appl. Crystallogr. 2004, 37, 678
    • (2004) J. Appl. Crystallogr. , vol.37 , pp. 678
    • Qiu, X.1    Thompson, J.W.2    Billinge, S.J.L.3
  • 50
    • 0000998690 scopus 로고    scopus 로고
    • PDFFIT, a program for full profile structural refinement of the atomic pair distribution function
    • Proffen, T.; Billinge, S. J. L. PDFFIT, a program for full profile structural refinement of the atomic pair distribution function J. Appl. Crystallogr. 1999, 32, 572-575
    • (1999) J. Appl. Crystallogr. , vol.32 , pp. 572-575
    • Proffen, T.1    Billinge, S.J.L.2
  • 52
    • 79960823195 scopus 로고    scopus 로고
    • SNBL, a dedicated beamline for combined in situ X-ray diffraction, X-ray absorption and Raman scattering experiments
    • van Beek, W.; Safonova, O. V.; Wiker, G.; Emerich, H. SNBL, a dedicated beamline for combined in situ X-ray diffraction, X-ray absorption and Raman scattering experiments Phase Transitions 2011, 84 (8) 726-732
    • (2011) Phase Transitions , vol.84 , Issue.8 , pp. 726-732
    • Van Beek, W.1    Safonova, O.V.2    Wiker, G.3    Emerich, H.4
  • 53
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg, P.; Kohn, W. Inhomogeneous electron gas. Phys. Rev. B 1964, 136, (3B), B864 -&.
    • (1964) Phys. Rev. B , vol.136 , Issue.3 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 54
    • 15344345714 scopus 로고    scopus 로고
    • QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
    • VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach Comput. Phys. Commun. 2005, 167 (2) 103-128
    • (2005) Comput. Phys. Commun. , vol.167 , Issue.2 , pp. 103-128
    • Vandevondele, J.1    Krack, M.2    Mohamed, F.3    Parrinello, M.4    Chassaing, T.5    Hutter, J.6
  • 55
    • 0000160164 scopus 로고    scopus 로고
    • Separable dual-space Gaussian pseudopotentials
    • Goedecker, S.; Teter, M.; Hutter, J. Separable dual-space Gaussian pseudopotentials Phys. Rev. B 1996, 54 (3) 1703-1710
    • (1996) Phys. Rev. B , vol.54 , Issue.3 , pp. 1703-1710
    • Goedecker, S.1    Teter, M.2    Hutter, J.3
  • 56
    • 34648843516 scopus 로고    scopus 로고
    • Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
    • VandeVondele, J.; Hutter, J., Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J. Chem. Phys. 2007, 127, (11).
    • (2007) J. Chem. Phys. , vol.127 , Issue.11
    • Vandevondele, J.1    Hutter, J.2
  • 57
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77 (18) 3865-3868
    • (1996) Phys. Rev. Lett. , vol.77 , Issue.18 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 58
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    • Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 2006, 27 (15) 1787-1799
    • (2006) J. Comput. Chem. , vol.27 , Issue.15 , pp. 1787-1799
    • Grimme, S.1
  • 61
    • 0035288601 scopus 로고    scopus 로고
    • IFEFFIT: Interactive XAFS analysis and FEFF fitting
    • Newville, M. IFEFFIT: Interactive XAFS analysis and FEFF fitting J. Synchrotron Radiat. 2001, 8, 322-324
    • (2001) J. Synchrotron Radiat. , vol.8 , pp. 322-324
    • Newville, M.1
  • 62
    • 23844514184 scopus 로고    scopus 로고
    • ATHENA, ARTEMIS, HEPHAESTUS: Data analysis for X-ray absorption spectroscopy using IFEFFIT
    • Ravel, B.; Newville, M. ATHENA, ARTEMIS, HEPHAESTUS: Data analysis for X-ray absorption spectroscopy using IFEFFIT J. Synchrotron Radiat. 2005, 12, 537-541
    • (2005) J. Synchrotron Radiat. , vol.12 , pp. 537-541
    • Ravel, B.1    Newville, M.2
  • 63
    • 0031845154 scopus 로고    scopus 로고
    • Polarized EXAFS, distance-valence least-squares modeling (DVLS), and quantitative texture analysis approaches to the structural refinement of Garfield nontronite
    • Manceau, A.; Chateigner, D.; Gates, W. P. Polarized EXAFS, distance-valence least-squares modeling (DVLS), and quantitative texture analysis approaches to the structural refinement of Garfield nontronite Phys. Chem. Miner. 1998, 25 (5) 347-365
    • (1998) Phys. Chem. Miner. , vol.25 , Issue.5 , pp. 347-365
    • Manceau, A.1    Chateigner, D.2    Gates, W.P.3
  • 64
    • 0028766307 scopus 로고
    • Extended X-ray-absorption fine-structure (EXAFS) analysis of disorder and multiple-scattering in complex crystalline solids
    • O'day, P. A.; Rehr, J. J.; Zabinsky, S. I.; Brown, G. E. Extended X-ray-absorption fine-structure (EXAFS) analysis of disorder and multiple-scattering in complex crystalline solids J. Am. Chem. Soc. 1994, 116 (7) 2938-2949
    • (1994) J. Am. Chem. Soc. , vol.116 , Issue.7 , pp. 2938-2949
    • O'Day, P.A.1    Rehr, J.J.2    Zabinsky, S.I.3    Brown, G.E.4
  • 65
    • 0000424864 scopus 로고    scopus 로고
    • Theory of solid-state contributions to the X-ray elastic scattering amplitude
    • Ankudinov, A. L.; Rehr, J. J. Theory of solid-state contributions to the X-ray elastic scattering amplitude Phys. Rev. B 2000, 62 (4) 2437-2445
    • (2000) Phys. Rev. B , vol.62 , Issue.4 , pp. 2437-2445
    • Ankudinov, A.L.1    Rehr, J.J.2
  • 66
    • 0001661950 scopus 로고
    • Theoretical X-ray absorption fine-structure standards
    • Rehr, J. J.; Deleon, J. M.; Zabinsky, S. I.; Albers, R. C. Theoretical X-ray absorption fine-structure standards J. Am. Chem. Soc. 1991, 113 (14) 5135-5140
    • (1991) J. Am. Chem. Soc. , vol.113 , Issue.14 , pp. 5135-5140
    • Rehr, J.J.1    Deleon, J.M.2    Zabinsky, S.I.3    Albers, R.C.4
  • 68
    • 84944648082 scopus 로고
    • Revised effective ionic-radii and systematic studies of interatomic distances in halides and chalcogenides
    • Sep1
    • Shannon, R. D. Revised effective ionic-radii and systematic studies of interatomic distances in halides and chalcogenides Acta Crystallogr. 1976, A32 (Sep1) 751-767
    • (1976) Acta Crystallogr. , vol.32 , pp. 751-767
    • Shannon, R.D.1
  • 71
    • 52749092983 scopus 로고    scopus 로고
    • Formation of Zn-rich phyllosilicate, Zn-layered double hydroxide and hydrozincite in contaminated calcareous soils
    • Jacquat, O.; Voegelin, A.; Villard, A.; Marcus, M. A.; Kretzschmar, R. Formation of Zn-rich phyllosilicate, Zn-layered double hydroxide and hydrozincite in contaminated calcareous soils Geochim. Cosmochim. Acta 2008, 72 (20) 5037-5054
    • (2008) Geochim. Cosmochim. Acta , vol.72 , Issue.20 , pp. 5037-5054
    • Jacquat, O.1    Voegelin, A.2    Villard, A.3    Marcus, M.A.4    Kretzschmar, R.5
  • 72
    • 0034653505 scopus 로고    scopus 로고
    • Formation of layered single- and double-metal hydroxide precipitates at the mineral/water interface: A multiple-scattering XAFS analysis
    • Scheinost, A. C.; Sparks, D. L. Formation of layered single- and double-metal hydroxide precipitates at the mineral/water interface: A multiple-scattering XAFS analysis J. Colloid Interface Sci. 2000, 223 (2) 167-178
    • (2000) J. Colloid Interface Sci. , vol.223 , Issue.2 , pp. 167-178
    • Scheinost, A.C.1    Sparks, D.L.2
  • 73
    • 22344433969 scopus 로고    scopus 로고
    • Formation and dissolution of single and mixed Zn and Ni precipitates in soil: Evidence from column experiments and extended X-ray absorption fine structure spectroscopy
    • Voegelin, A.; Kretzschmar, R. Formation and dissolution of single and mixed Zn and Ni precipitates in soil: Evidence from column experiments and extended X-ray absorption fine structure spectroscopy Environ. Sci. Technol. 2005, 39 (14) 5311-5318
    • (2005) Environ. Sci. Technol. , vol.39 , Issue.14 , pp. 5311-5318
    • Voegelin, A.1    Kretzschmar, R.2
  • 75
    • 0026994702 scopus 로고
    • Crystal chemistry and atomic order in brucite-related double-layer structures
    • Hofmeister, W.; von Platen, H. Crystal chemistry and atomic order in brucite-related double-layer structures Crystallogr. Rev. 1992, 3 (1) 3-26
    • (1992) Crystallogr. Rev. , vol.3 , Issue.1 , pp. 3-26
    • Hofmeister, W.1    Von Platen, H.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.