title: Complete assignment of the vibrational modes of C60 by inelastic neutron scattering spectroscopy and periodic-DFT.
abstract: In this paper we exploit the complementarity of inelastic neutron scattering (INS), infrared and Raman spectroscopies with ab initio calculations to generate an updated assignment of the vibrational modes of C(60). We have carried out periodic-DFT calculations of the high temperature face centred cubic phase modelled as the standard structure and also of the low temperature simple cubic phase, the latter for the first time. Our assignment differs from all previous work, however, it is the only one that is able to successfully reproduce the INS spectrum in terms of both transition energies and intensities. In addition to the INS spectrum we are also able to quantitatively simulate the major features of the infrared and Raman spectra in the high temperature phase and the infrared spectrum in the low temperature phase.
authors: ISIS Facility, STFC Rutherford Appleton Laboratory, Chilton, Didcot, OX11 0QX, UK. stewart.parker@stfc.ac.uk
authors: Stewart F
authors: SF
authors: Parker
authors: Stephen M
authors: SM
authors: Bennington
authors: Jon W
authors: JW
authors: Taylor
authors: Henryk
authors: H
authors: Herman
authors: Ian
authors: I
authors: Silverwood
authors: Peter
authors: P
authors: Albers
authors: Keith
authors: K
authors: Refson