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

PDF Restricted to Registered users only Download (704Kb) | Request a copy

Abstract

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.

Item Type:	Article
Subjects:	Electrochemical Materials Science
Divisions:	UNSPECIFIED
Depositing User:	ttbdar CECRI
Date Deposited:	18 Jan 2012 03:48
Last Modified:	18 Jan 2012 03:48
URI:	http://cecri.csircentral.net/id/eprint/184

Actions (login required)

View Item