Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials

HIGHLIGHTS

  • who: Nicholas Besley from the (UNIVERSITY) have published the research work: Calculation of the Vibrational Frequencies of Carbon Clusters and Fullerenes with Empirical Potentials, in the Journal: (JOURNAL)
  • what: An alternative approach, which is the focus of this work is to simplify the description of the force_field through the use of empirical potentials. The aim of this work is predominantly to assign all of the vibrational modes, although quite recently these assignments have been updated based upon inelastic neutron scattering data and periodic DFT calculations. In this paper, the harmonic and anharmonic calculations of the . . .

     

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