Investigation of Acetaldehyde interaction on the zigzag (6,0) boron nitride nanotubes; DFT

According to studies, aldehydes in volatile organic compounds (VOCs) of the exhaled breath have been introduced in derived from clinical disease as biomarkers [1]. On the other hand, the exclusive features of BN nanotubes for biological applications [2], led to this article BN nanotubes as absorbent for bio marker gases using a method M06-2X/6-31+G* as a density functional theory )DFT( method [3]. The aim of this study was to calculate and compare the energy absorption and the interaction between the hydrogen and oxygen atoms of acetaldehyde and the nitrogen and boron atoms that is available in BN nanotubes. For this purpose, first the computer synthesis for these structures using Gaussian software has been done, and then by Gaussian 09 the optimization of structures and investigation of interaction between them has been done. The acetaldehyde could be interacting only by oxygen atom and only on boron atom of BN nanotube. The amount of calculated adsorption energy for this configuration was negative. Thus this adsorption could be spontaneity and in room temperature.