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}

Journal Article · Mon May 15 04:00:00 EDT 2006 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.73.0· OSTI ID:20787324

Zagorodniy, K; Taut, M; Hermann, H ^[1]

---

1. Leibniz Institute for Solid State and Materials Research, IFW Dresden, P.O. Box 270016, 01171 Dresden (Germany)

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.

• OSTI ID: 20787324
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 5 Vol. 73; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
DIPOLE MOMENTS
ELECTRIC FIELDS
FLUORINATION
FULLERENES
MINIMIZATION
MOLECULES
POLARIZABILITY