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EnglishAb 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.
Ab initio study of defect sites at the inner surfaces of mesoporous silicas / E. Fois; A. Gamba; G. Tabacchi; S. Coluccia; G. Martra. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - 107(2003), pp. 10767-10772.
| Titolo: | Ab initio study of defect sites at the inner surfaces of mesoporous silicas |
| Autori Riconosciuti: | |
| Autori: | E. Fois; A. Gamba; G. Tabacchi; S. Coluccia; G. Martra |
| Data di pubblicazione: | 2003 |
| 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. |
| Volume: | 107 |
| Pagina iniziale: | 10767 |
| Pagina finale: | 10772 |
| Digital Object Identifier (DOI): | 10.1021/jp036182b |
| Parole Chiave: | DEHYDROXYLATED SILICA; MOLECULAR-DYNAMICS; OXIDE SURFACES; IR SPECTROSCOPY; ACTIVE-SITES; PHOTOLUMINESCENCE; MCM-41; SIO2; LUMINESCENCE; ADSORPTION |
| Rivista: | JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL |
| Appare nelle tipologie: | 03A-Articolo su Rivista |
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