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

Keywords:

Biomarker Gas , Boron Nitride Nanotube , Interaction , Volatile Organic Compound , Aldehyde , Density Functional Theory