Browsing ELibrary by Author "Sainz-Diaz C.I."
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Browsing ELibrary by Author "Sainz-Diaz C.I."
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Palin E.J.; Dove M.T.; Redfern S.A.T.; Bosenick A.; Sainz-Diaz C.I.; Warren M.C. (2001)The nature of Al–Si ordering across the tetrahedral sites in muscovite, K2Al4(Si6Al2O20)(OH)4, was investigated using various computational techniques. Values of the atomic exchange interaction parameters J l were obtained. ...
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Sainz-Diaz C.I.; Timon V.; Botella V.; Hernandez-Laguna A. (2000)The geometrical features and electronic structure of molecular clusters models of two octahedrally coordinated cations in edge-sharing octahedra were studied by means of Hartree-Fock ab initio molecular orbital calculations ...
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Sainz-Diaz C.I.; Hernández-Laguna A.; Dove M.T. (2001)Dioctahedral 2:1 phyllosilicates with different interlayer charge have been studied theoretically by using transferable empirical interatomic potentials. The crystal structures of pyrophyllite, muscovite, margarite, ...
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Sainz-Diaz C.I.; Hernández-Laguna A.; Palin E.J.; Dove M.T. (2003)The distributions of Al3+/Mg2+ and Al3+/ Fe3+ were studied in the octahedral sheet of illites and smectites. Cation exchange interaction parameters J i , as first, second, third and fourth neighbours were calculated by ...
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Sainz-Diaz C.I.; Hernandez-Laguna A.; Dove M.T. (2001)The cis-vacant configurations of smectites and illites have been studied theoretically by using transferable empirical interatomic potentials. A wide range of compositions of octahedral and tetrahedral cation and interlayer ...
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