Modified Corrections for
London Forces in Solid-State Density Functional Theory Calculations
of Structure and Lattice Dynamics of Molecular Crystals
Matthew
D. King
Timothy M. Korter
10.1021/jp303746a.s001
https://acs.figshare.com/articles/journal_contribution/Modified_Corrections_for_London_Forces_in_Solid_State_Density_Functional_Theory_Calculations_of_Structure_and_Lattice_Dynamics_of_Molecular_Crystals/2509867
Dispersion forces are critical for defining the crystal
structures and vibrational potentials of molecular crystals. It is,
therefore, important to include corrections for these forces in periodic
density functional theory (DFT) calculations of lattice vibrational
frequencies. In this study, DFT was augmented with a correction term
for London-type dispersion forces in the simulations of the structures
and terahertz (THz) vibrational spectra of the dispersion-bound solids
naphthalene and durene. The parameters of the correction term were
modified to best reproduce the experimental crystal structures and
THz spectra. It was found that the accurate reproduction of the lattice
dimensions by adjusting the magnitude of the applied dispersion forces
resulted in the highest-quality fit of the calculated vibrational
modes with the observed THz absorptions. The method presented for
the modification of the dispersion corrections provides a practical
approach to accurately simulating the THz spectra of molecular crystals,
accounting for inherent systematic errors imposed by computational
and experimental factors.
2012-06-28 00:00:00
correction term
THz spectra
lattice vibrational frequencies
crystal structures
dispersion
DFT
Molecular CrystalsDispersion forces