Dipole polarizabilities of medium-sized gold clusters

Journal Article · Tue Aug 15 04:00:00 EDT 2006 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.74.023202· OSTI ID:20853084

Jinlan, Wang ^[1]; Mingli, Yang ^[2]; Jellinek, Julius ^[3]; Guanghou, Wang ^[4]

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1. Department of Physics, Southeast University, Nanjing, 210096 (China)
2. Department of Physics, Central Michigan University, Mount Pleasant, Michigan 48859 (United States)
3. Chemistry Division, Argonne National Laboratory, Argonne, Illinois, 60439 (United States)
4. National Laboratory of Solid State Microstructures, Nanjing University, Nanjing, 210093 (China)

The dipole polarizabilities of two families of low-lying structures, cage, and space filling, of the medium-sized Au{sub N} (N=32,38,44,50,56) clusters are studied using gradient-corrected density functional theory and finite field method. Both dipole moments and polarizabilities exhibit clear shape-dependent features and the cage structures have systematically smaller dipole moments and larger polarizabilities than the space-filling isomers. The mean polarizability per atom increases with cluster size for the cage structures, but it decreases slowly and tends to approach a constant for the space-filling structures. A linearly correlation between polarizability and cluster volume is noted, complying with the jellium model prediction for spherical metal clusters. The electronic effects including HOMO-LUMO gap and ionization energy on polarizabilities are also explored. The geometric effects play a dominant role on the determination of the polarizability of the cluster over the electronic effects.

• OSTI ID: 20853084
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 2 Vol. 74; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC CLUSTERS
ATOMS
CORRELATIONS
DENSITY FUNCTIONAL METHOD
DIPOLE MOMENTS
DIPOLES
GOLD
IONIZATION
IONIZATION POTENTIAL
ISOMERS
MOLECULAR STRUCTURE
POLARIZABILITY
SPHERICAL CONFIGURATION