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

Christian Schmidt; Philip B. Allen; Tunna Baruah; Mark Pederson

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

Christian Schmidt·Philip B. Allen·Tunna Baruah·Mark Pederson

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Abstract

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 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.

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Christian Schmidt, Philip B. Allen, Tunna Baruah, Mark Pederson. 2004-10-30. Evolution of Electronic and Vibrational Polarity of NaF Nanocrystals from Diatomic to Bulk: A Density Functional Study. https://arxiv.org/abs/cond-mat/0411009

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