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The relative stability of a family of carbon nanotubes (CNT) with defects has been investigated theoretically with first-principles density functional theory (DFT) calculations, B3LYP/6-31G*. A set of (12,0)–(8,0) CNT heterojunctions with an increasing number (n = 1–4) of pentagon/heptagon defects were studied systematically in different arrangements, and the results were compared with a set of small...
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