Influence of Defects in Boron Nitride Nanotubes in the Adsorption of Molecules. Insights from B3LYP-D2* Periodic Simulations

The adsorption of H2O, NH3 and HCOOH as polar molecules and C6H6 and CH4 as non-polar ones on a series of zig-zag (6,0) single-walled boron nitride nanotubes (BNNTs) both being defect-free (P_BNNT) and containing defects at the nanotube walls has been studied by means of B3LYP-D2* periodic calculati...

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Bibliographic Details

Published in:	Crystals
Main Authors:	Oriol Matarín, Albert Rimola
Format:	Article
Language:	English
Published:	MDPI AG 2016-05-01
Subjects:	DFT periodic simulations boron nitride nanotubes vacancies Stone-Wales defect adsorption
Online Access:	http://www.mdpi.com/2073-4352/6/5/63