The mechanical properties and structural instability of single- and double-walled boron-nitride nanotubes functionalized with 2-methoxy-N,N-dimethylethanamine (MDE) using molecular dynamics simulations

摘要

As an inorganic quasi-1D nanostructure with non-cytotoxic properties, boron-nitride nanotubes have been the center of interest to researchers due to their high potential biocompatible applications. Due to the importance of functionalization in designing novel devices, the mechanical properties and buckling behavior of functionalized single- and double-walled boron-nitride nanotubes with 2-methoxy-N,N-dimethylethanamine (MDE) are investigated using molecular dynamics (MD) simulations. The calculated results demonstrate that Young's moduli of BNNTs reduce, while critical buckling force and critical strain of BNNTs increase as MDE are attached to BNNTs. Moreover, it is observed that by increasing the MDE weight percentage, critical buckling force and critical strain of functionalized BNNTs reduce, unlike Young's modulus. It is also observed that variations of the aforementioned parameters corresponding to DWBNNTs are less sensitive to MDE weight percentage compared to SWBNNTs and they lie between its inner and outer constituent functionalized SWBNNTs. Moreover, snapshots of buckling mode shapes of functionalized BNNTs are presented.