Theorical study of chemical functionalization of the boron nitridenanotube (8,0) with Feporphyrin complexes.

BN nanotubes [30,31] share many of the unusual structural properties of carbon nanotubes[32]. They have comparable (nm-scale) diameters and high aspect ratios, and can be produced in single-wall, exclusively double-wall, and multi-wall form. The mechanical properties are exceptional. However, the electrical properties of BN nanotubes are very different from those of carbon nanotubes. While carbon tubes come in three basic forms (metallic, small-gap semiconductor, and modest-gap semiconductor) depending on diameter and chirality, to a first approximation BN nanotubes are electrically uniform with an energy gap of about 4-5 eV independent of wall number, diameter, or chirality.In this present work, we report a detailed theoretical investigation on Borone nitride nanotubes (BNNT) with a Fe porphyrin (FeP) complex by means of density functional theory (DFT) calculations. For all calculations, we utilize the Perdew-Burke-Erzenhof functional as employed in the SIESTA package, with a double ζ plus polarization basis set. The detailed analysis of the structural and electronical properties of various optimized configurations is performed. The results show that adsorption of the FeP molecule on the Nsite and parallel orientation is the most energetically preferable with -0.34eV binding energy that can strongly adsorbed on the BNNT.

Keywords:

BN nanotubes , Chirality , Fe porphyrin , SIESTA