Exohedral chemical functionalization of C48B6N6 with NH3: Binding energies and electronic structures of C48B6N6–(NH3)n=1−6

Theoretical study of exohedral chemical functionalization of C48B6N6 with NH3 molecules has been investigated using DFT. It was found that NH3 molecule can be chemically adsorbed on boron sites of C48B6N6, with a charge transfer from NH3 to C48B6N6. Adsorption energy and the quantity of electron charge transfer from latest adsorbed ammonia to C48B6N6 decreased with increasing in the adsorbed NH3 molecules. Despite the strong adsorption energies, electronic properties of C48B6N6 is preserved after modification(s) with NH3 molecule(s) and chemical modification of C48B6N6 with NH3 molecules can be viewed as some kind of safe modification.

► Chemical modification of C48B6N6 with NH3 molecules investigated.
► All calculations were performed using B3LYP-DFT method.
► NH3 molecule can be chemically adsorbed on boron sites of C48B6N6.
► NH3 modification of C48B6N6 can be viewed as some kind of safe modification.