Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations

Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations

Realistic models of amorphous silica surfaces with different degrees of hydroxylation and of the MCM‐41 mesoporous material are determined ab initio at the B3LYP level. Comparison with structural and vibrational experimental data confirms the validity of these models, which will be very useful for f...

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Veröffentlicht in:Advanced materials (Weinheim) 2008-12, Vol.20 (23), p.4579-4583
Hauptverfasser: Ugliengo, P., Sodupe, M., Musso, F., Bush, I. J., Orlando, R., Dovesi, R.
Format: Artikel
Sprache:eng
Schlagworte:
amorphous silica
B3LYP periodic calculations
hydroxylation
MCM-41
simulational models
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Beschreibung
Zusammenfassung:Realistic models of amorphous silica surfaces with different degrees of hydroxylation and of the MCM‐41 mesoporous material are determined ab initio at the B3LYP level. Comparison with structural and vibrational experimental data confirms the validity of these models, which will be very useful for future computational studies.
ISSN:0935-9648
1521-4095
DOI:10.1002/adma.200801489