Structure of small silver clusters and static response to an external electric field
Abstract
The static response properties and the structural stability of silver clusters in the size range 1{<=}n{<=}23 have been studied using a linear combination of atomic Gaussiantype orbitals within the density functional theory in the finite field approach. The KohnSham equations have been solved in conjunction with a generalized gradient approximation (GGA) exchangecorrelation functional. A proof that the finite basis set GGA calculation satisfies the HellmannFeynman theorem is also included in the Appendix. The calculated polarizabilities of silver clusters are compared with the experimental measurements and the jellium model in the spillout approximation. Despite the fact that the calculated polarizabilities are in good agreement with both of them, we have found that the polarizability appears to be strongly correlated to the cluster shape and the highest occupiedlowest unoccupied molecularorbital gap.
 Authors:
 Instituto de Investigacions Tecnoloxicas and Departamento de Fisica Aplicada, Universidade de Santiago de Compostela, E15782 Santiago de Compostela (Spain)
 Publication Date:
 OSTI Identifier:
 20982348
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: Physical Review. A; Journal Volume: 75; Journal Issue: 3; Other Information: DOI: 10.1103/PhysRevA.75.033202; (c) 2007 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; APPROXIMATIONS; ATOMIC CLUSTERS; CORRELATIONS; DENSITY FUNCTIONAL METHOD; ELECTRIC FIELDS; ENERGY LEVELS; LCAO METHOD; MOLECULAR ORBITAL METHOD; MOLECULAR STRUCTURE; POLARIZABILITY; SILVER; STABILITY
Citation Formats
Pereiro, M., and Baldomir, D. Structure of small silver clusters and static response to an external electric field. United States: N. p., 2007.
Web. doi:10.1103/PHYSREVA.75.033202.
Pereiro, M., & Baldomir, D. Structure of small silver clusters and static response to an external electric field. United States. doi:10.1103/PHYSREVA.75.033202.
Pereiro, M., and Baldomir, D. Thu .
"Structure of small silver clusters and static response to an external electric field". United States.
doi:10.1103/PHYSREVA.75.033202.
@article{osti_20982348,
title = {Structure of small silver clusters and static response to an external electric field},
author = {Pereiro, M. and Baldomir, D.},
abstractNote = {The static response properties and the structural stability of silver clusters in the size range 1{<=}n{<=}23 have been studied using a linear combination of atomic Gaussiantype orbitals within the density functional theory in the finite field approach. The KohnSham equations have been solved in conjunction with a generalized gradient approximation (GGA) exchangecorrelation functional. A proof that the finite basis set GGA calculation satisfies the HellmannFeynman theorem is also included in the Appendix. The calculated polarizabilities of silver clusters are compared with the experimental measurements and the jellium model in the spillout approximation. Despite the fact that the calculated polarizabilities are in good agreement with both of them, we have found that the polarizability appears to be strongly correlated to the cluster shape and the highest occupiedlowest unoccupied molecularorbital gap.},
doi = {10.1103/PHYSREVA.75.033202},
journal = {Physical Review. A},
number = 3,
volume = 75,
place = {United States},
year = {Thu Mar 15 00:00:00 EDT 2007},
month = {Thu Mar 15 00:00:00 EDT 2007}
}

We apply the HolsteinPrimakoff and Bogoliubov transformations to compute the spinwave states of small magnetic structures including the effect of the dipolar interaction. We found that as the film gets thicker, states with a significant q = 0 component, are hybridized with states with higher Fourier components. In the presence of a static magnetic field opposite to the magnetization direction, surface states that are responsible for magnetization reversal are coupled to the extended states. The response function is increased by an order of magnitude. This suggests an intriguing scenario for assisted switching of the magnetization with an additional external acmore »

Stark and fieldborn resonances of an open square well in a static external electric field
The resonance positions, widths (inverse lifetimes), and wave functions of a squarepotential well in the presence of a static electric field are calculated by using the outgoing boundary conditions. Our study concentrates on the fieldborn states that, unlike the wellknown Stark resonances, are not associated with the fieldfree bound states. The effect of a lower cutoff of the static field on the fieldborn resonance phenomena is studied. The feasibility of experiments, where the isolated longlived and overlapping shortlived fieldborn resonances can be explored, is discussed. 
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}
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 Fmore » 
Simulation of a Small Molecule Analogue of a Lithium Ionomer in an External Electric Field.
Abstract not provided.