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Abstract:
Directional curvature K-D, was proposed as a simple and efficient criterion for the formation energies and reactivities of defects in carbon and boron nitride nanotubes. Using the periodic density functional theory, the formation energies of Stone-Wales (SW) and divacancy (DV) defects in their armchair (5,5) and zigzag (10,0) nanotubes, as well as the binding energies of the O atom adducts on these defect sites are calculated. These calculated results are found to fit well with the theoretical predictions by the directional curvature K-D.
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JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
ISSN: 0219-6336
Year: 2008
Issue: 4
Volume: 7
Page: 681-695
0 . 6 3 3
JCR@2008
2 . 4 0 0
JCR@2022
JCR Journal Grade:3
Cited Count:
WoS CC Cited Count: 4
SCOPUS Cited Count: 4
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 1
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