Abstract
Theoretical study of exohedral chemical functionalization of C 48B 6N 6 with NH 3 molecules has been investigated using DFT. It was found that NH 3 molecule can be chemically adsorbed on boron sites of C 48B 6N 6, with a charge transfer from NH 3 to C 48B 6N 6. Adsorption energy and the quantity of electron charge transfer from latest adsorbed ammonia to C 48B 6N 6 decreased with increasing in the adsorbed NH 3 molecules. Despite the strong adsorption energies, electronic properties of C 48B 6N 6 is preserved after modification(s) with NH 3 molecule(s) and chemical modification of C 48B 6N 6 with NH 3 molecules can be viewed as some kind of safe modification.
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