A theoretical study on surface modification of a nanosized BC3 tube using C2H4 and its derivatives

Chemical functionalization of a BC3 nanotube (BC3NT) with C2X4 (X = -H, -F, -CH2F, -CN, -NH2, -NO2, -CH3, and -OCH3) was investigated by density functional theory calculations. It was found that C2H4 prefers to be added to a B-C bond of the tube wall. The interaction energies are calculated to be ranging from -0.03 to -40.32 kcal/mol, and their relative magnitude order is found to be as follows: C2F4 > C-2(NH2)(4) > C2H4 > C-2(NO2)(4) > C-2(OCH3)(4) > C-2(CN4)(2) > C-2(CH3)(4) > C-2(CH2F)(4). For chemically modified BC3NTs with various functional groups, the functionalization energy can be correlated with the trend of relative electron-withdrawing or electron-donating capability of the adsorbates. The calculated density of states shows that the functionalization of BC3NT with these functional groups (except C-2(NO2)(4)) can be generally classified as a certain type of electronically harmless modification. We believe that the preservation of electronic properties of BC3NTs coupled with the enhancement of solubility may render the chemical modification to be an effective way for the purification of BC3NTs. The insight provided by this theoretical study may also assist future development of BC3NTs with targeted chemoselectivity through chemical functionalization.