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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2016-05-01
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| Series: | Crystals |
| Subjects: | |
| Online Access: | http://www.mdpi.com/2073-4352/6/5/63 |