| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382260 | Chemical Physics Letters | 2013 | 5 Pages |
Abstract
⺠MPA and NBO analyses are used to calculate DFT-based local reactivity descriptors. ⺠We have identified favorable sites for the electrophilic and nucleophilic attacks on the armchair (5,5) BNNT with open edges. ⺠Observed reactivity trends are in agreement with the electron density distributions of the molecular orbitals of BNNT.
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Authors
Soumen Saha, Tandabany C. Dinadayalane, Danuta Leszczynska, Jerzy Leszczynski,