Table S1. Total Energyies (ET in A.U.) of the Complexes of Azides (N N+-NR-), with P-SW

+ - Table S1. Total energyies (ET in a.u.) of the complexes of azides (N≡N -NR ), with P-SW and

D-SW defective (n, n) SWCNTs: P(n, n)/(N≡N+-NR-) and D(n, n)/(N≡N+-NR-), n=4, 5, and 6;

.R= –H,–CH3,–NH2, –Ph, and – CN

ET ET - (-P (4, 4)/(N≡N+-NPh 3832.35385- (-P1(4, 4)/(N≡N+-NH 4063.39421 - (-P (4, 4)/(N≡N+-NCH3 3832.32370- (-P2(4, 4)/(N≡N+-NH 3871.65899 - (-P (4, 4)/(N≡N+-NH 3832.33805- (-P3(4, 4)/(N≡N+-NH 3832.35385 - (-P (4, 4)/(N≡N+-NCN 3832.34265- (-P4(4, 4)/(N≡N+-NH 3924.67565 - (-P (4, 4)/(N≡N+-NNH2 3832.34505- (-P5(4, 4)/(N≡N+-NH 3887.79660 - (-D (4, 4)/(N≡N+-NPh 3832.31537- (-P6(4, 4)/(N≡N+-NH 4063.47887 - (-D (4, 4)/(N≡N+-NCH3 3832.42985- (-D1(4, 4)/(N≡N+-NH 3871.74195 - (-D (4, 4)/(N≡N+-NH 3832.40915- (-D2(4, 4)/(N≡N+-NH 3832.42985 - (-D (4, 4)/(N≡N+-NCN 3832.41345- (-D3(4, 4)/(N≡N+-NH 3924.74300 - (-D (4, 4)/(N≡N+-NNH2 3832.41911- (-D4(4, 4)/(N≡N+-NH 3887.88200 - P (5, 5)/(N≡N+-NPh 3832.42409- (-D5(4, 4)/(N≡N+-NH 5218.53784 - (-P (5, 5)/(N≡N+-NCH3 3832.40115- (-D6(4, 4)/(N≡N+-NH 5026.79899 - (-P (5, 5)/(N≡N+-NH 4987.49421- (-P1(5, 5)/(N≡N+-NH 4987.49421 - (-P (5, 5)/(N≡N+-NCN 4987.46714- (-P2(5, 5)/(N≡N+-NH 5079.81808 - (-P (5, 5)/(N≡N+-NNH2 4987.48018- (-P3(5, 5)/(N≡N+-NH 5079.84015 - (-D (5, 5)/(N≡N+-NPh 4987.48099- (-P4(5, 5)/(N≡N+-NH 5218.61267 - (-D (5, 5)/(N≡N+-NCH3 4987.48630- (-P5(5, 5)/(N≡N+-NH 5026.87474 - (-D (5, 5)/(N≡N+-NH 4987.46013- (-P6(5, 5)/(N≡N+-NH 4987.56413 - (-D (5, 5)/(N≡N+-NCN 4987.56413- (-D1(5, 5)/(N≡N+-NH 5079.70571 - (-D (5, 5)/(N≡N+-NNH2 4987.54587- (-D2(5, 5)/(N≡N+-NH 5043.01690 - (-P (6, 6)/(N≡N+-NPh 4987.54914- (-D3(5, 5)/(N≡N+-NH 5898.03212 - (-P (6, 6)/(N≡N+-NCH3 4987.55399- (-D4(5, 5)/(N≡N+-NH 5706.29712 - (-P (6, 6)/(N≡N+-NH 4987.55890- (-D5(5, 5)/(N≡N+-NH 5666.99144 - (-P (6, 6)/(N≡N+-NCN 4987.53909- (-D6(5, 5)/(N≡N+-NH 5759.31144 - (-P (6, 6)/(N≡N+-NNH2 5666.99144- (-P1(6, 6)/(N≡N+-NH 5722.43144 - (-D (6, 6)/(N≡N+-NPh 5666.96824- (-P2(6, 6)/(N≡N+-NH 5898.10207 - (-D (6, 6)/(N≡N+-NCH3 5666.97859- (-P3(6, 6)/(N≡N+-NH 5706.36541 - (-D (6, 6)/(N≡N+-NH 5666.97989- (-P4(6, 6)/(N≡N+-NH 5667.05390 - (-D (6, 6)/(N≡N+-NCN 5666.98599- (-P5(6, 6)/(N≡N+-NH 5759.37400 - (-D (6, 6)/(N≡N+-NNH2 5666.96144- (-P6(6, 6)/(N≡N+-NH 5722.50270 - N≡N+-NH-)-1)/(4 ,4) 5667.05390- (-D1(6, 6)/(N≡N+-NH 3832.43725 - N≡N+-NH-)-2)/(4 ,4) 5667.03650- (-D2(6, 6)/(N≡N+-NH 3832.44611 - N≡N+-NH-)-1)/(5 ,5) 5667.04090- (-D3(6, 6)/(N≡N+-NH 4987.38340 - N≡N+-NH-)-2)/(5 ,5) 5667.04502- (-D4(6, 6)/(N≡N+-NH 4987.38900 - N≡N+-NH-)-1)/(6 ,6) 5667.04890- (-D5(6, 6)/(N≡N+-NH 5667.10331 - N≡N+-NH-)-2)/(6 ,6) 5667.03160- (-D6(6, 6)/(N≡N+-NH 5667.10540

Table S2. Total energies (ET in a.u.), relative energies (Er in Kcal/mol) of the complexes of

.azide (N≡N+-NCN-) and (N≡N+-NPh), with P-SW and D-SW defective (6, 6) SWCNTs

Er ET Er ET 0.000 5865.393- (-P1(6, 6)/(N≡N+-NPh 0.000 5727.321- (-P1(6, 6)/(N≡N+-NCN 13.762 5865.371- (-P2(6, 6)/(N≡N+-NPh 11.245 5727.303- (-P2(6, 6)/(N≡N+-NCN 7.697 5865.380- (P3(6, 6)/(N≡N+-NPh 2.668 5727.317- (-P3(6, 6)/(N≡N+-NCN 4.177 5865.386- (-P4(6, 6)/(N≡N+-NPh 4.357 5727.314- (-P4(6, 6)/(N≡N+-NCN 2.391 5865.389- (-P5(6, 6)/(N≡N+-NPh 1.491 5727.319- (-P5(6, 6)/(N≡N+-NCN 16.824 5865.366- (-P6(6, 6)/(N≡N+-NPh 20.327 5727.289- (-P6(6, 6)/(N≡N+-NCN 0.000 5865.464- (-D1(6, 6)/(N≡N+-NPh 0.000 5727.373- (-D1(6, 6)/(N≡N+-NCN 26.054 5865.422- (-D2(6, 6)/(N≡N+-NPh 20.038 5727.341- (-D2(6, 6)/(N≡N+-NCN 12.713 5865.443- (-D3(6, 6)/(N≡N+-NPh 3.265 5727.368- (-D3(6, 6)/(N≡N+-NCN 10.617 5865.447- (-D4(6, 6)/(N≡N+-NPh 7.477 5727.361- (-D4(6, 6)/(N≡N+-NCN 6.438 5865.453- (-D5(6, 6)/(N≡N+-NPh 2.042 5727.370- (-D5(6, 6)/(N≡N+-NCN 33.538 5865.410- (-D6(6, 6)/(N≡N+-NPh 24.688 5727.333- (-D6(6, 6)/(N≡N+-NCN