Premium
The Electronic Structure and Bonding of MAO on the SiO 2 (111) Hydrated Surface
Author(s) -
Juan Alfredo,
Damiani Daniel,
Pistonesi Carolina,
García Alejandro
Publication year - 2001
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/1521-3919(20010601)10:5<485::aid-mats485>3.0.co;2-4
Subject(s) - methylaluminoxane , cristobalite , adsorption , surface (topology) , materials science , electronic structure , polymerization , covalent bond , polymer chemistry , composite material , crystallography , chemistry , computational chemistry , organic chemistry , geometry , metallocene , quartz , mathematics , polymer
This work examines a polymerisation pre‐catalyst based on methylaluminoxane (MAO) on the silica (111) surface. The electronic structure calculations are computed considering the β ‐cristobalite structure for SiO 2 and within the Extended Hückel Tight‐Binding theory. The density of states of Si, O and surface OH are reported before and after MAO adsorption on the silica surface. MAO is also computed freely in space as an infinite linear chain. Our results suggest that MAO is stabilised when bonded to the silica (111) surface as a result of reinforcement of all the Al—O bonds present on our model.