NMR Studies of BH3-attaching in the Zigzag and Armchair BN Nanotubes: A DFT Study

Abstract

This article investigates the structure of armchair (3, 3) and zigzag (6, 0) boron nitrogen nanotubes (BNNTs) affected by addition of a Borane group (BH3) by performing density functional theory (DFT) calculation at B3LYP levels of theory and 6-31G(d) basis set. The changes of the nuclear magnetic resonance (NMR) parameter of these structures were… (More)

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