Functionalization of B33N33H22 Nanosheets with α-Amidino Carboxylic Acids: A DFT Study

Abstract

Using density functional theory calculations (based on the B3LYP/6-31G(d) method), we investigated the functionalization of a BN nanosheet (B33N33H22) by different α-amidino carboxylic acids (ACA). It was found that the pristine BN sheet can be noncovalently functionalized by the ACA with an adsorption energy of about − 2.7 kcal/mol. Also, the results showed that structural Stone–Wales (SW) defects significantly increase the adsorption energy. The SW-BN nanosheet transforms from an insulator to a semiconductor by covalent functionalization. Incorporating –NH2 and –NO2 groups in the structure of the ACA molecule increases and decreases the adsorption energy, respectively. The –NH2 group compared to the –NO2 was found to be more favorable for covalent functionalization especially when it is substituted at the meta position of phenyl group of ACA molecule. Investigating the effect of some other electron donating groups showed that the favorability order of applied groups for functionalization is as follows: –N(CH3)2 > –OH > –NH2 > –OCH3 > –Phenyl > –F. Furthermore, it was found that the solubility of BN nanosheets significantly increases, depending on the type of functional group.