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First-Principles Study of Water Confined in Single-Walled Silicon Carbide Nanotubes

Yang, Rui; Hilder, Tamsyn; Chung, Shin-Ho; Rendell, Alistair

Description

In the present work, water molecules confined inside single-walled silicon carbide nanotubes (SiCNTs) are studied using density functional theory calculations. A set of periodic boundary condition models are established for segments of single-file water chains, infinite single-file water chains, and infinite multifiled water networks encapsulated within the periodic armchair and zigzag SiCNTs with (5,5), (6,6), (8,0), (9,0), and (10,0) chiralities. Two hybrid density functionals with and...[Show more]

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
URI: http://hdl.handle.net/1885/50746
Source: Journal of Physical Chemistry C
DOI: 10.1021/jp201882d

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