Artikel
Lizenziert
Nicht lizenziert
Erfordert eine Authentifizierung
Study on adsorption of submicrometer gold on kaolinite by quantum chemistry calculations
-
Hong Hanlie
,
Min Xinmin
Veröffentlicht/Copyright:
28. März 2015
Abstract
The electronic structure and energies of Au atoms adsorbed on an atomic cluster of kaolinite were calculated using the self-consistent-field Discrete Variational (DV) method. A hexagonal ring of SiO4 tetrahedra and three AlO2(OH)4 octahedra, comprising 38 atoms, was used to model the kaolinite crystal flake. An Au atom was used to model the submicrometer Au. Calculations were performed with Au atoms adsorbed at different sites. The systems with lower total energy are those with Au adsorbed on the edge surfaces. The adsorption of Au atoms on the edges is more stable than Au atoms adsorbed on the basal plane. Bond order calculations suggest that significant shifting of atomic charge and overlap of electron clouds between Au and the surface atoms of kaolinite takes place in the systems with Au adsorbed on the edges, especially at sites near Al octahedra.
Received: 1999-12-27
Accepted: 2001-8-10
Published Online: 2015-3-28
Published in Print: 2002-1-1
© 2015 by Walter de Gruyter Berlin/Boston
Sie haben derzeit keinen Zugang zu diesem Inhalt.
Sie haben derzeit keinen Zugang zu diesem Inhalt.
Artikel in diesem Heft
- Study on adsorption of submicrometer gold on kaolinite by quantum chemistry calculations
- Image distortion in scanning probe microscopy
- Multiple length scale growth spirals on metamorphic graphite {001} surfaces studied by atomic force microscopy
- 29Si MAS NMR study of diopside–Ca-Tschermak clinopyroxenes: Detecting both tetrahedral and octahedral Al substitution
- Electron paramagnetic resonance spectroscopic study of synthetic fluorapatite: Part I. Local structural environment and substitution mechanism of Gd3+ at the Ca2 site
- Electron paramagnetic resonance spectroscopic study of synthetic fluorapatite: Part II. Gd3+ at the Ca1 site, with a neighboring Ca2 vacancy
- Determination of the H3BO3 concentration in fluid and melt inclusions in granite pegmatites by laser Raman microprobe spectroscopy
- Analysis of natural H2O + CO2 + NaCl fluid inclusions in the hydrothermal diamond anvil cell
- Thermodynamics of the amphiboles: Ca-Mg-Fe2+ quadrilateral
- Phase boundary between rutile-type and CaCl2-type germanium dioxide determined by in situ X-ray observations
- The nature, formation, and stability of end-member illite: A hypothesis
- Determination of melanterite-rozenite and chalcanthite-bonattite equilibria by humidity measurements at 0.1 MPa
- Pressure-temperature paths from garnet-zoning: Evidence for multiple episodes of thrust burial in the hinterland of the Sevier orogenic belt
- Mineralogical and Mössbauer spectroscopic study of a diopside occurring in the marbles of Andranondambo, southern Madagascar
- Correlations of octahedral cations with OH–, O2–, Cl–, and F– in biotite from volcanic rocks and xenoliths
- H positions in leucophoenicite, Mn7Si3O12(OH)2: A close relative of the hydrous B phases
- Ominelite, (Fe,Mg)Al3BSiO9 (Fe2+ analogue of grandidierite), a new mineral from porphyritic granite in Japan
- Closure in crystal size distributions (CSD), verification of CSD calculations, and the significance of CSD fans
- Icosahedral domain structure of framboidal pyrite
Artikel in diesem Heft
- Study on adsorption of submicrometer gold on kaolinite by quantum chemistry calculations
- Image distortion in scanning probe microscopy
- Multiple length scale growth spirals on metamorphic graphite {001} surfaces studied by atomic force microscopy
- 29Si MAS NMR study of diopside–Ca-Tschermak clinopyroxenes: Detecting both tetrahedral and octahedral Al substitution
- Electron paramagnetic resonance spectroscopic study of synthetic fluorapatite: Part I. Local structural environment and substitution mechanism of Gd3+ at the Ca2 site
- Electron paramagnetic resonance spectroscopic study of synthetic fluorapatite: Part II. Gd3+ at the Ca1 site, with a neighboring Ca2 vacancy
- Determination of the H3BO3 concentration in fluid and melt inclusions in granite pegmatites by laser Raman microprobe spectroscopy
- Analysis of natural H2O + CO2 + NaCl fluid inclusions in the hydrothermal diamond anvil cell
- Thermodynamics of the amphiboles: Ca-Mg-Fe2+ quadrilateral
- Phase boundary between rutile-type and CaCl2-type germanium dioxide determined by in situ X-ray observations
- The nature, formation, and stability of end-member illite: A hypothesis
- Determination of melanterite-rozenite and chalcanthite-bonattite equilibria by humidity measurements at 0.1 MPa
- Pressure-temperature paths from garnet-zoning: Evidence for multiple episodes of thrust burial in the hinterland of the Sevier orogenic belt
- Mineralogical and Mössbauer spectroscopic study of a diopside occurring in the marbles of Andranondambo, southern Madagascar
- Correlations of octahedral cations with OH–, O2–, Cl–, and F– in biotite from volcanic rocks and xenoliths
- H positions in leucophoenicite, Mn7Si3O12(OH)2: A close relative of the hydrous B phases
- Ominelite, (Fe,Mg)Al3BSiO9 (Fe2+ analogue of grandidierite), a new mineral from porphyritic granite in Japan
- Closure in crystal size distributions (CSD), verification of CSD calculations, and the significance of CSD fans
- Icosahedral domain structure of framboidal pyrite
