skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Contribution of nuclear displacements to the static polarizability of molecules in an external electric field: Application to fluorinated fullerenes C{sub 60}F{sub n}

Abstract

In molecules with ionic contributions to the binding, the contribution of nuclear displacements (due to the external field) to the static polarizability can be decisive. Using the finite field method, we optimized the structure with and without a finite external electric field by a total energy minimization and we calculated the polarizability from the induced dipole moment. In C{sub 60}F{sub n}, fluorination mostly increases the polarizability. Only for n=2 and 18, where the molecule without an external field has a very large dipole moment, does fluorination decrease it. For large n (n=20, 36, and 48), the polarizability per added F atom due to nuclear displacements is increased by a factor of about 2. The validity of the additivity model has been discussed.

Authors:
; ;  [1]
  1. Leibniz Institute for Solid State and Materials Research, IFW Dresden, P.O. Box 270016, 01171 Dresden (Germany)
Publication Date:
OSTI Identifier:
20787324
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. A; Journal Volume: 73; Journal Issue: 5; Other Information: DOI: 10.1103/PhysRevA.73.054501; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ATOMS; DIPOLE MOMENTS; ELECTRIC FIELDS; FLUORINATION; FULLERENES; MINIMIZATION; MOLECULES; POLARIZABILITY

Citation Formats

Zagorodniy, K., Taut, M., and Hermann, H.. Contribution of nuclear displacements to the static polarizability of molecules in an external electric field: Application to fluorinated fullerenes C{sub 60}F{sub n}. United States: N. p., 2006. Web. doi:10.1103/PHYSREVA.73.0.
Zagorodniy, K., Taut, M., & Hermann, H.. Contribution of nuclear displacements to the static polarizability of molecules in an external electric field: Application to fluorinated fullerenes C{sub 60}F{sub n}. United States. doi:10.1103/PHYSREVA.73.0.
Zagorodniy, K., Taut, M., and Hermann, H.. Mon . "Contribution of nuclear displacements to the static polarizability of molecules in an external electric field: Application to fluorinated fullerenes C{sub 60}F{sub n}". United States. doi:10.1103/PHYSREVA.73.0.
@article{osti_20787324,
title = {Contribution of nuclear displacements to the static polarizability of molecules in an external electric field: Application to fluorinated fullerenes C{sub 60}F{sub n}},
author = {Zagorodniy, K. and Taut, M. and Hermann, H.},
abstractNote = {In molecules with ionic contributions to the binding, the contribution of nuclear displacements (due to the external field) to the static polarizability can be decisive. Using the finite field method, we optimized the structure with and without a finite external electric field by a total energy minimization and we calculated the polarizability from the induced dipole moment. In C{sub 60}F{sub n}, fluorination mostly increases the polarizability. Only for n=2 and 18, where the molecule without an external field has a very large dipole moment, does fluorination decrease it. For large n (n=20, 36, and 48), the polarizability per added F atom due to nuclear displacements is increased by a factor of about 2. The validity of the additivity model has been discussed.},
doi = {10.1103/PHYSREVA.73.0},
journal = {Physical Review. A},
number = 5,
volume = 73,
place = {United States},
year = {Mon May 15 00:00:00 EDT 2006},
month = {Mon May 15 00:00:00 EDT 2006}
}