The combined inelastic neutron scattering and solid state DFT study of hydrogen atoms dynamics in a highly ordered kaolinite

Physics and Chemistry of Minerals

Volumn 37, Issue 8, 2010, Pages 571-579

  Smrčok, Ľubomír ^a   Tunega, Daniel ^a,b   Ramirez Cuesta, Anibal Javier ^c   Scholtzová, Eva ^a  

^a INSTITUTE OF CHEMISTRY   (Slovakia)

^b UNIVERSITY OF NATURAL RESOURCES AND LIFE SCIENCES   (Austria)

^c RUTHERFORD APPLETON LABORATORY   (United Kingdom)

Author keywords

DFT; Hydrogen bonds; Inelastic neutron scattering; Kaolinite; Vibrational spectra

Indexed keywords

BENDING MODES; DFT; DFT STUDY; DOMINANT CONTRIBUTIONS; EXPERIMENTAL SPECTRA; HARMONIC APPROXIMATION; HYDROGEN ATOMS; HYDROGEN SPECTRA; IN-PLANE; INELASTIC NEUTRONS; INNER-SURFACE HYDROXYLS; NORMAL MODE ANALYSIS; OUT-OF-PLANE; SOLID-STATE DENSITY; SPECTRAL REGION;

ATOMIC SPECTROSCOPY; ATOMS; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; HYDROGEN; INELASTIC NEUTRON SCATTERING; KAOLINITE; MOLECULAR DYNAMICS; NEUTRON DIFFRACTION; NEUTRONS; SCATTERING; VIBRATIONAL SPECTRA;

HYDROGEN BONDS;

ELECTRON MICROSCOPY; HYDROGEN; KAOLINITE; LATTICE DYNAMICS; NEUTRON SCATTERING; SPECTROSCOPY;

EID: 77956180669     PISSN: 03421791     EISSN: 14322021     Source Type: Journal    
DOI: 10.1007/s00269-010-0358-3     Document Type: Article

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