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• W2024446982 abstract "Abstract The formation energetics and stability of n -member rings at the end of small zigzag carbon nanotubes are investigated using k -space tight-binding molecular dynamics simulations (TBMDs). It is found that at 1100 °C the initial dangling atoms at the end of a small ( n ,0) zigzag carbon nanotube can transform into an n -member ring if the tube is larger than a (3,0) tube but smaller than a (11,0) tube. For zigzag tubes larger than (10,0) the large strain associated with the n -member ring prevents the formation of the ring at the end of the tube. It is shown that the 6-member ring formed at the top of a (6,0) tube is the most stable one, and that the formation of the ring at the top of small zigzag tubes may introduce new ring states around the Fermi level." @default.
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• W2024446982 date "2002-05-01" @default.
• W2024446982 modified "2023-09-27" @default.
• W2024446982 title "Formation energetics of n-member rings at the end of small zigzag carbon nanotubes" @default.
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• W2024446982 doi "https://doi.org/10.1016/s0009-2614(02)00594-8" @default.
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