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Crystals 2016, 6(5), 63; doi:10.3390/cryst6050063

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

Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain
*
Author to whom correspondence should be addressed.
Academic Editors: Umit B. Demirci, Philippe Miele and Pascal G. Yot
Received: 27 April 2016 / Revised: 11 May 2016 / Accepted: 12 May 2016 / Published: 20 May 2016
(This article belongs to the Special Issue Boron-Based (Nano-)Materials: Fundamentals and Applications)
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Abstract

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 calculations. We focused on defects derived from monovacancies of B (N-rich_BNNT) and N (B-rich_BNNT) atoms and also on Stone-Wales defects (SW_BNNT). The adsorption of polar molecules with defective BNNTs is generally based on dative interactions and H-bonding, and their adsorption energies strongly depend on the type of BNNT. N-rich_BNNT is the most reactive nanotube towards adsorption of polar molecules, as in all cases deprotonation of the polar molecules is spontaneously given upon adsorption. The strength in the adsorption energies is followed by B-rich_BNNT, SW_BNNT and P_BNNT. Adsorption of non-polar molecules is mainly dictated by dispersion interactions, and, accordingly, the adsorption energies are almost constant for a given molecule irrespective of the type of nanotube. View Full-Text
Keywords: DFT; periodic simulations; boron nitride nanotubes; vacancies; Stone-Wales defect; adsorption DFT; periodic simulations; boron nitride nanotubes; vacancies; Stone-Wales defect; adsorption
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Matarín, O.; Rimola, A. Influence of Defects in Boron Nitride Nanotubes in the Adsorption of Molecules. Insights from B3LYP-D2* Periodic Simulations. Crystals 2016, 6, 63.

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