Ab initio density functional investigation of the (001) surface of mordenite
- Author(s)
- Tomas Bucko, Lubomir Benco, Th Demuth, Juergen Hafner
- Abstract
A loca-density functional study of the (001) surface of mordenite is presented. As such, both pure siliceous and aluminum-substituted structures are examined. In agreement with AFM and HREM experiments performed on mordenite and zeolite L, only moderate changes in the structure at the surface with respect to the bulk are observed.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Universität Wien
- Journal
- Journal of Chemical Physics
- Volume
- 117
- Pages
- 7295-7305
- No. of pages
- 11
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.1507102
- Publication date
- 2002
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/ab-initio-density-functional-investigation-of-the-001-surface-of-mordenite(e4ebdf70-8256-4ff0-92eb-ebebf8352be2).html