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Validity of current force fields for simulations on boron nitride nanotubes

Hilder, Tamsyn; Yang, Rui; Ganesh (Venkateshwara), V (Ganesh); Gordon, Daniel; Bliznyuk, Andrei; Rendell, Alistair; Chung, Shin-Ho

Description

Past molecular dynamics (MD) studies of boron nitride nanotubes (BNNTs) have used van der Waals parameters from generic force fields, combined with various values for the partial charges on the boron and nitrogen atoms. This study explores the validity of these parameters by first using quantum chemical packages Car-Parrinello molecular dynamics (CPMD) and Gaussian to compute partial charges for isolated and periodic BNNTs, both with and without water. Then in order to test the accuracy of the...[Show more]

CollectionsANU Research Publications
Date published: 2010
Type: Journal article
URI: http://hdl.handle.net/1885/32400
Source: Micro and Nano Letters
DOI: 10.1049/mnl.2009.0112

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