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- W2044697712 abstract "The interaction between Ga fragments and the inner wall of carbon nanotube (CNT) is studied by using the density functional theory calculations. We find that the encapsulated Gan (n = 3, 4, 5) fragments prefer to form the planar configurations. Such a planar fragment interacts with the perfect inner wall very weakly, but bonds with the monovacancy of the CNT significantly. In the latter case, there is only one Ga atom in a fragment bonding with the monovacancy, and the formed Ga−C bonds is stronger than the Ga−Ga bonds of the fragment. As a consequence, the Ga fragment may keep sliding in the inner wall of a CNT through leaving a Ga atom at the monovacancy. According to this, we suggest that although the existence of the monovacancy in CNT affects the motion of the encapsulated Ga nanowire, the Ga nanowire encapsulated can slides in the inner wall of the defected CNT easily when the monovacancies in the CNT are dilute." @default.
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- W2044697712 date "2008-12-19" @default.
- W2044697712 modified "2023-10-16" @default.
- W2044697712 title "Study of Gallium Fragments Encapsulated in Single-Walled Carbon Nanotubes" @default.
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- W2044697712 doi "https://doi.org/10.1021/jp807477a" @default.
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