Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X12Y12 nano-cages
Author:
Affiliation:
1. Department of Chemistry
2. COMSATS Institute of Information Technology
3. Abbottabad, 22060
4. Pakistan
Abstract
Density functional theory calculations have been performed for alkali metal encapsulated X12Y12 nano-cages (X = B, Al and Y = N, P) to evaluate their stability, boundary crossing barriers and optical (linear and non-linear) properties.
Funder
Higher Education Commission, Pakistan
Publisher
Royal Society of Chemistry (RSC)
Subject
Materials Chemistry,General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2016/TC/C6TC04456E
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