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Supplementary information Simulation Methods

Summary: S1
Supplementary information
Simulation Methods
A. Nanotube structures
We considered two open-ended finite length (5,5) BNNT and CNT with both ends saturated by
hydrogen atoms. The tubes are 14.2 long and 6.9 in diameter. The initial C-C and C-H bond
lengths were 1.42 and 1.09 , respectively. The initial BN bond length was 1.446 . The N-H and B-
H bond length was 1.09 . The nitride atoms were then moved slightly outwards (by ~ 0.032 ) and the
boron atoms were moved slightly inwards from the tube center (by ~ 0.032 ) to make a buckled
BNNT, which is consistent with previous ab initio calculations on BNNT geometries.S1, S2
We then
obtained geometry optimized structures for both tubes by the AM1 semiempirical method using
HyperChem 7.51.S3
For BNNT geometries, AM1 method reproduces the large cBN cluster in good
agreement with experimental structure.S4
For the CNTs, Han and JaffeS5
found good agreement in
carbon nanoconic tip energies and geometries obtained from using AM1 and DFT/B3LYP method.
Furthermore, the CNT geometry obtained from the B3LYP/3-21G method has been found to be in good
agreement with experiments.S6


Source: Aluru, Narayana R. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign


Collections: Engineering; Materials Science