Theoretical Investigation of the Interfacial Properties of Boron Nitride
DOI:
https://doi.org/10.22034/advjse22031065Keywords:
Nanomaterials, Boron-nitride, DFT, Elastic properties, StabilityAbstract
Hybrid systems of boron-nitride nanotubes (BNNTs) and biological compounds are well-suited for abroad range of applications. First-principles methods are used to characterize the interface of these hybrid systems. Previous work has shown that the sensing capabilities of pristine BNNT are limited by long-ranged interactions. In this study, the surfaces of pristine and functionalized BNNTs are investigated. The surfaces of the functionalized BNNTs give new properties to the tubes, which may enhance their sensing capabilities, while retaining their stability and chemical inertness. The calculated elastic properties exhibit anisotropic mechanical properties that surpass graphene in the armchair direction. For the calculations 2D and 3D, Au6, Au10, Au12, Au14 and Au16 clusters were selected. Their properties were analyzed in a free-standing configuration and on a substrate of h-BN.
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