Can boron nitride analog of carbon nanoneedle exist?

Article type: Research Article

Authors: Srivastava, Ambrish Kumar | Misra, Neeraj^*

Affiliations: Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, India

Correspondence: [*] Corresponding author: Neeraj Misra, Department of Physics, University of Lucknow, Lucknow-226007, Uttar Pradesh, India. Tel.: +919451407587; E-mail: [email protected].

Abstract: Several boron nitride analogs of carbon-based structures such as benzene, carbon nanotube have been found to exist. Carbon nanoneedles are modified carbon nanotubes which are expected to find potential applications in direct drug delivery. The present report aims to investigate whether boron nitride analogs of carbon nanoneedles can exist. Using gradient corrected density functional theory, we find that it is not possible to realize boron nitride nanoneedle as optimized geometries are significantly distorted from needle-like structures. This may be attributed to the repulsion created by lone pairs of N atoms and large electronegativity difference between B and N atoms which creates a polarity in BN bond. However, the distorted equilibrium BN structures belong to at least local minima and the trend observed in their bond-lengths and HOMO-LUMO gaps closely resemble that of carbon nanoneedles. This study suggests that the synthesis of boron nitride nanoneedle is beyond realization a provides an example where BN moiety fails to mimic CC bond.

Keywords: Nanostructures, boron nitride, vibrational spectra, density functional theory

DOI: 10.3233/MGC-150198

Journal: Main Group Chemistry, vol. 15, no. 3, pp. 191-196, 2016