English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/19848
Compartir / Impacto:
Estadísticas
Add this article to your Mendeley library MendeleyBASE
Citado 29 veces en Web of Knowledge®  |  Ver citas en Google académico
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Título

Hydrogen bonding and vibrational properties of hydroxy groups in the crystal lattice of dioctahedral clay minerals by means of first principles calculations

AutorBotella, Vicente ; Timón, Vicente ; Escamilla-Roa, E. ; Hernández-Laguna, Alfonso; Sainz-Díaz, C. Ignacio
Palabras claveSmectites
Quantum mechanics
Vibration frequencies
Hydrogen bonds
Fecha de publicación21-oct-2004
EditorSpringer
CitaciónPhysics and Chemistry of Minerals 31(8): 475-486(2004)
ResumenThe 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 applied using the generalized gradient approximation (GGA) with numerical atomic orbitals and double-zeta polarized functions as basis set. Isomorphous cation substitution of different cations in the octahedral and tetrahedral sheet was included along with several interlayer cations reproducing experimental crystal lattice parameters. The effect of these substitutions and the interlayer charge on the hydroxyl group properties was also studied. These structures represent different cation pairs among Al3+, Fe3+ and Mg2+ in the octahedral sheet of clays joined to OH groups. The geometrical disposition of the OH bond in the crystal lattice and the hydrogen bonds and other electrostatic interactions of this group were analyzed. The frequencies of different vibrational modes of the OH group [(OH), (OH) and (OH)] were calculated and compared with experimental data, finding a good agreement. These frequencies depend significantly on the nature of cations which are joined with, and the electrostatic interactions with, the interlayer cations. Besides, hydrogen-bonding interactions with tetrahedral oxygens are important for the vibrational properties of the OH groups; however, also the electrostatic interactions of these OH groups with the rest of tetrahedral oxygens within the tetrahedral cavity should be taken into account. The cation substitution effect on the vibration modes of the OH groups was analyzed reproducing the experimental behaviour.
DescripciónThis work is dedicated in memoriam to Dr. Vicente Botella.
Versión del editorhttp://dx.doi.org/10.1007/s00269-004-0398-7
URIhttp://hdl.handle.net/10261/19848
DOI10.1007/s00269-004-0398-7
ISSN0342-1791 (Print)
1432-2021 (Online)
Aparece en las colecciones: (CFMAC-IEM) Artículos
(EEZ) Artículos
Ficheros en este ítem:
No hay ficheros asociados a este ítem.
Mostrar el registro completo
 



NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.