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Abstract: We investigate vibration modes and their Raman activity of single-walledcarbon nanotubes that are bent within their intrinsic elastic limits. Byimplementing novel boundary conditions for density-functional basedtight-binding, and using non-resonant bond polarization theory, we discoverthat Raman activity can be induced by bending. Depending on the degree ofbending, high-energy Raman peaks change their positions and intensitiessignificantly. These effects can be explained by migration of nodes andantinodes along tube circumference. We discuss the challenge of associating thepredicted spectral changes with experimental observations.



Author: Sami Malola, Hannu Häkkinen, Pekka Koskinen

Source: https://arxiv.org/







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