期刊
CHEMICAL PHYSICS LETTERS
卷 565, 期 -, 页码 69-73出版社
ELSEVIER
DOI: 10.1016/j.cplett.2013.01.021
关键词
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资金
- National Science Foundation [NSF/CREST HRD0833178, NSF/RISE HRD0833178, HRD-1137763]
- Division Of Human Resource Development
- Direct For Education and Human Resources [1137763, 833178] Funding Source: National Science Foundation
- EPSCoR
- Office Of The Director [903787] Funding Source: National Science Foundation
In this Letter, through computational study based on density functional theory (DFT) methods, we report predictions of the electrophilic and nucleophilic centers for open-ended (5,5) armchair single-walled boron nitride nanotube (BNNT). By means of DFT-based local reactivity descriptors, we found that the BNNT exhibits positional preferences. Additionally, the observed reactivity trends of different electrophilic and nucleophilic centers on BNNT are in agreement with the electron density distributions of the molecular orbitals. (C) 2013 Elsevier B.V. All rights reserved.
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