First-Principles Study of Water Confined in Single-Walled Silicon Carbide Nanotubes
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]
|Collections||ANU Research Publications|
|Source:||Journal of Physical Chemistry C|
|01_Yang_First-Principles_Study_of_2011.pdf||4.24 MB||Adobe PDF||Request a copy|
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