jp036182b_meso2003_openaccess.pdf (1.01 MB)
Ab Initio Study of Defect Sites at the Inner Surfaces of Mesoporous Silicas
journal contribution
posted on 2019-02-23, 14:53 authored by Ettore Fois, Aldo Gamba, gloria tabacchigloria tabacchi, Gianmario Martra, Salvatore ColucciaGreen open access version of the paper:
Ab Initio Study of Defect Sites at the Inner Surfaces of Mesoporous Silicas
Published in:
J. Phys. Chem. B, 2003, 107 (39), pp 10767–10772
DOI: 10.1021/jp036182b
Abstract:
Ab initio molecular dynamics simulations on 1-nm thick slabs of amorphous silica have been carried out in order to mimic the local properties of mesoporous materials framework. A number of defects have been considered, both with closed and open shell electronic structure, and their spectroscopic properties analyzed and compared with experiments. The “strained siloxane bridge” defect has been studied in detail and its possible radical nature highlighted.
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Categories
- Computational chemistry
- Colloid and surface chemistry
- Inorganic materials (incl. nanomaterials)
- Macromolecular materials
- Structure and dynamics of materials
- Other chemical sciences not elsewhere classified
- Physical properties of materials
- Physical chemistry not elsewhere classified
- Theoretical quantum chemistry
- Analytical spectrometry
- Theoretical and computational chemistry not elsewhere classified
- Theory and design of materials
- Complex physical systems
- Condensed matter modelling and density functional theory
- Nanomaterials
Keywords
mesoporous materialsdensity functional calculationsDFT approachModeling and SimulationsSurface chemistryPorous materialsChannel materialsConfined systems#compchemAb initio molecular dynamicsQuantum chemistryComputational ChemistryColloid and Surface ChemistryChemical Characterisation of MaterialsChemical Sciences not elsewhere classifiedPhysical Chemistry of MaterialsPhysical Chemistry not elsewhere classifiedQuantum ChemistryStructural Chemistry and SpectroscopyTheoretical and Computational Chemistry not elsewhere classifiedTheory and Design of MaterialsComplex Physical SystemsCondensed Matter Modelling and Density Functional TheoryNanomaterials
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