Fig. 3 presents the ĪS(r) plotted on the 0.001 au molecular surface of the pristine (6,0) BC3NT. As evident, there are many ĪS, min and ĪS,max on the surface of the pristine tube; these are mainly associated with carbon and boron atoms, respectively. Looking at Fig. 3a, it is seen that the carbon itself has very reactive electrons, as depicted by the relatively low ĪS,min values.