Abstract
Local density functional theory within the framework of the Car-Parrinello method has been used to study the structural parameters and the energetics of offretite, when a Si4+ ion is substituted by (Al3+, H+). The calculations have been performed on a periodically repeated unit cell with 54 atoms and a proton. In agreement with previous cluster calculations, we conclude that the sites with the lowest (Al, H)/Si substitution energies are also those with the largest proton affinity. In addition a correlation previously reported between acidity and AlOSi bond angles is confirmed.
Original language | English (US) |
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Pages (from-to) | 245-250 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 226 |
Issue number | 3-4 |
DOIs | |
State | Published - Aug 19 1994 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry