Browsing ELibrary by Subject "Hydrogen bonds"

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FIRST-PRINCIPLES STUDY OF (MGH2SIO4) • N(MG2SIO4) HYDROUS OLIVINE STRUCTURES. I. CRYSTAL STRUCTURE MODELLING OF HYDROUS OLIVINE HY-2A (MGH2SIO4) • 3(MG2SIO4)

Churakov S.V.; Wirth R.; Khisina N.R.; Urusov V.S. (2003)

Recently, the Hy-2a hydrous olivine (MgH2 SiO4)·3(Mg2SiO4) occurring as nanometre-sized inclusions in mantle olivines has been found by TEM, and has been suggested to be a new DHMS phase (Khisina et al. 2001). A model of ...
HYDROGEN BONDING AND VIBRATIONAL PROPERTIES OF HYDROXY GROUPS IN THE CRYSTAL LATTICE OF DIOCTAHEDRAL CLAY MINERALS BY MEANS OF FIRST PRINCIPLES CALCULATIONS

Botella V.; Timon V.; Escamilla-Roa E.; Hernández-Languna A.; Sainz-Díaz C.I. (2004)

The hydroxy groups of the crystal lattice of dioctahedral 2:1 phyllosilicates were investigated by means of quantum-mechanical calculation. The standard Kohn-Sham self-consistent density functional theory (DFT) method was ...

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