• Corpus ID: 93334472

Evolution of Electronic and Vibrational Polarity of NaF Nanocrystals

  title={Evolution of Electronic and Vibrational Polarity of NaF Nanocrystals},
  author={Christian Schmidt and Philip B. Allen and Tunna Baruah and Mark R. Pederson},
  journal={Bulletin of the American Physical Society},
Density functional theory (DFT) is used to study vibrations, electrical dipole moments, and polarizabilities of NaF clusters. Because of prior experimental and theoretical studies, this is a good model system for tracking the evolution of the properties from diatomic molecule to bulk crystal. The ratio of vibrational to electronic contributions to the polarizability increases dramatically with size N in the closed shell clusters (NaF)_N. The open shell system Na_14F_13 has a greatly enhanced… 


Local density theory of polarizability
1 Introduction.- 2 Formalism.- 3 Computational Techniques.- 4 Atoms and Molecules.- 5 Ionic Solids.- 6 Other Solids and Simple Liquids.