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The geometries and stabilities of mono-BN doped (5,5) armchair single-walled carbon nanotube (ASWCNT) isomers for a smaller C 50 H 20 model are first investigated by both AM1 and HF/4-31G methods. The calculations suggest that both the two methods obtain similar results, demonstrating that the AM1 method is reliable in calculating the properties of BN-doped ASWCNT isomers. Then, the...
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