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Supplementary information for : Water Phase Transition Induced by a Stone-Wales
 

Summary: S1
Supplementary information for :
Water Phase Transition Induced by a Stone-Wales
Defect in a Boron Nitride Nanotube
Chang Y. Won and N. R. Aluru*
Details on the structure of a (5,5) SW defective BNNT are on page S1-S7, and the complete list of
authors for reference 17 is listed on page S8
S2
Nanotube structures
In this study, we considered two open-ended finite length non-defective and Stone-Wales defective
(5,5) BNNTs with both ends saturated by hydrogen atoms. The tubes are approximately 26.2 long and
6.9 in diameter. We then obtained geometry optimized structures for both tubes by the AM1 semi-
empirical method using Gaussian 03.S1
The optimized geometry of the BNNT is shown in Figure S1. Cartesian coordinates for the BNNT are
given in the Table S1. After optimization, we obtained the AM1 energy for the SW defective BNNT to
be -15.43 [hartrees].
Table S1. Cartesian coordinates of the BNNT.
SW defective (5,5) BNNT
Atom|Axis X Y Z
B -3.587 0.054 12.218

  

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

 

Collections: Engineering; Materials Science