A theoretic study of the indene adsorption on SiO2 surfaces

Authors
Belelli, PG Ferreira, ML Juan, A Damiani, DE
Citation
Pg. Belelli et al., A theoretic study of the indene adsorption on SiO2 surfaces, COMP MAT SC, 17(1), 2000, pp. 61-72
Citations number
17
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
COMPUTATIONAL MATERIALS SCIENCE
ISSN journal
09270256 → ACNP
Volume
17
Issue
1
Year of publication
2000
Pages
61 - 72
Database
ISI
SICI code
0927-0256(200001)17:1<61:ATSOTI>2.0.ZU;2-E
Abstract
We studied the indene adsorption on silica surfaces with or without SiCl4. The analysis was realized by means of a semiempirical molecular orbital met hod. The results show a high degree of selectivity towards the different po ints of anchoring on the surface. These depend on the silica plane without treatment, species found on SiO2/SiCl4 and the different ways in which the indene molecule approaches the surface. The more stable adsorptions were fo und over the silica without SiCl4 treatment. (C) 2000 Published by Elsevier Science B.V. All rights reserved.