Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction

Plane wave cut-off value for a converged description of electronic and structural properties is studied. Periodic systems are best described by the pseudo-potential methods. However, the accuracy of its description depends on the cut-off of plane wave basis. This is much more critical in the case of...

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Bibliographic Details
Published in:Chemical physics letters 2010-01, Vol.484 (4), p.374-379
Main Authors: Kulkarni, Bhakti S., Krishnamurty, Sailaja, Pal, Sourav
Format: Article
Language:English
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Summary:Plane wave cut-off value for a converged description of electronic and structural properties is studied. Periodic systems are best described by the pseudo-potential methods. However, the accuracy of its description depends on the cut-off of plane wave basis. This is much more critical in the case of weak interactions, where a clear understanding on the influence of plane wave cut-off on the structural and electronic properties is not readily available in the literature. In the present work, we have taken a metal substituted beta zeolite–H 2O complex for understanding this objective. Our studies show that while a lower cut-off of 500 eV is sufficient for the convergence of the structural parameters, description of energy-dependent properties necessitates a high cut-off value.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2009.11.041