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- W1617200021 abstract "In this work we theoretically investigate the conformational structure of nanotube junctions and bent tubules. Geometry optimizations were performed through the semi‐empirical quantum chemical Parametric Method 3 technique. The defective regions of junctions and bends were built including five‐, seven‐ and eight‐membered rings in the otherwise hexagonal network of carbon bonds. In order to reduce the stress caused by the curvature, a chemical doping through nitrogen substitution is proposed. The energy associated to nitrogen incorporation was obtained. Results are consistent with the shortening of bonds within the junctions and bends and an increased chemical stability of the defects." @default.
- W1617200021 created "2016-06-24" @default.
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- W1617200021 date "2004-01-01" @default.
- W1617200021 modified "2023-09-27" @default.
- W1617200021 title "Stabilizing Y-junctions and ring structures through nitrogen substitution" @default.
- W1617200021 doi "https://doi.org/10.1063/1.1812104" @default.
- W1617200021 hasPublicationYear "2004" @default.
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