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Doping Reaction of some Nanotubes with Aluminium Atom: A Thermodynamic PM6 and ONIOM Investigation

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Figure

Fig. 1: The optimized structures of (a) Al(B)-doped (4,4)BNNT(b) Al-doped (4,4)CNT (c) Al(B)-doped (8,0) BNNT (d) Al-doped (8,0)CNT
Table 3: Calculated changes of thermodynamic

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