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Assignment of the Internal Vibrational Modes of C70 by Inelastic Neutron Scattering Spectroscopy and Periodic‐DFT
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Assignment of the Internal Vibrational Modes of C70 by Inelastic Neutron Scattering Spectroscopy and Periodic‐DFT
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Journal Article
Assignment of the Internal Vibrational Modes of C70 by Inelastic Neutron Scattering Spectroscopy and Periodic‐DFT
2015
Overview
The fullerene C70 may be considered as the shortest possible nanotube capped by a hemisphere of C60 at each end. Vibrational spectroscopy is a key tool in characterising fullerenes, and C70 has been studied several times and spectral assignments proposed. Unfortunately, many of the modes are either forbidden or have very low infrared or Raman intensity, even if allowed. Inelastic neutron scattering (INS) spectroscopy is not subject to selection rules, and all the modes are allowed. We have obtained a new INS spectrum from a large sample recorded at the highest resolution available. An advantage of INS spectroscopy is that it is straightforward to calculate the spectral intensity from a model. We demonstrate that all previous assignments are incorrect in at least some respects and propose a new assignment based on periodic density functional theory (DFT) that successfully reproduces the INS, infrared, and Raman spectra. Good vibrations! Vibrational spectroscopy is a key tool in characterising fullerenes. For C70, we have obtained a new inelastic neutron scattering spectrum from a large sample recorded at the highest resolution available. We demonstrate that all previous assignments are incorrect in some respects and propose a new assignment based on periodic density functional theory that successfully reproduces the inelastic neutron scattering, infrared, and Raman spectra.
Publisher
John Wiley & Sons, Inc,John Wiley & Sons, Ltd
