Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction
IR@CECRI: CSIR-Central Electrochemical Research Institute, Karaikudi
View Archive Info| Field | Value | |
| Title |
Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction
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| Creator |
Kulkarni, B.S.
Sailaja, K. Pal, S. |
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| Subject |
Electrochemical Materials Science
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| Description |
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–H2O 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.
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| Publisher |
Elsevier B.V
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| Date |
2010
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| Type |
Article
PeerReviewed |
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| Format |
application/pdf
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| Identifier |
http://cecri.csircentral.net/184/1/2010-019.pdf
Kulkarni, B.S. and Sailaja, K. and Pal, S. (2010) Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction. Chemical Physics Letters, 484. pp. 374-379. ISSN 0009-2614 |
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| Relation |
http://cecri.csircentral.net/184/
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