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Computer simulation of size effects and adsorption properties of one-wall carbon nanotubes (6,6) |
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| Authors: | L S Nechaeva E V Butyrskaya S A Zapryagaev |
| Abstract: | Structure, electric and adsorption properties of carbon open-end nanotubes of (6,6) chirality consisting of 5–19 segments were studied by quantum-chemical methods AM1, PM3, LSDA/3-21G, B3LYP/6-31G. The size effects and adsorption properties of nanotubes are discussed. |
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