Evolution of Electronic and Vibrational Polarity of NaF Nanocrystals from Diatomic to Bulk: A Density Functional Study

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dc.creatorSchmidt, Christian
dc.creatorAllen, Philip B.
dc.creatorBaruah, Tunna
dc.creatorPederson, Mark
dc.date2004-10-30
dc.date.accessioned2026-07-07T03:01:48Z
dc.date.available2026-07-07T03:01:48Z
dc.descriptionDensity 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 electronic polarizability. Contrary to previous studies on this system which treated only the outer electron by quantum mechanics, we find the O_h cubic structure to be stable relative to the polar distorted structures such as C_3v.
dc.description9 pages with 5 embedded figures and 3 tables
dc.identifierhttps://arxiv.org/abs/cond-mat/0411009
dc.identifierhttp://arxiv.org/abs/cond-mat/0411009
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/25182
dc.subjectOther Condensed Matter
dc.subjectMaterials Science
dc.titleEvolution of Electronic and Vibrational Polarity of NaF Nanocrystals from Diatomic to Bulk: A Density Functional Study
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