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The effect of geometry on cluster polarizability: Studies of sodium, copper, and silicon clusters at shape-transition sizes
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10.1063/1.3598518
/content/aip/journal/jcp/134/23/10.1063/1.3598518
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/23/10.1063/1.3598518

Figures

Image of FIG. 1.
FIG. 1.

Layered (upper) and compact (lower) structures of Na16 clusters.

Image of FIG. 2.
FIG. 2.

Layered (upper) and compact (lower) structures of Cu16 isomers.

Image of FIG. 3.
FIG. 3.

Prolate (upper) and compact (lower) structures of silicon clusters (n = 20–28).

Image of FIG. 4.
FIG. 4.

Structures of Si25 isomers. The lowest-energy prolate and compact structures (named P1 and C1 in the text and Table III) are in Fig. 3.

Image of FIG. 5.
FIG. 5.

Polarizabilities (solid circles, in bohr3) and volumes (open circles, in Å3) of Na16 (a), Cu16 (b), and Si25 (c) isomers.

Image of FIG. 6.
FIG. 6.

(a) Polarizabilities (in bohr3) of Si N (N = 20–28) clusters versus cluster size. (b) The same polarizabilities plotted versus the corresponding cluster volumes (in Å3). Solid and open diamonds are for prolate and compact structures, respectively.

Image of FIG. 7.
FIG. 7.

Decomposition of the cluster polarizabilities per atom of Si25 isomers. The total, dipole, and charge-transfer polarizabilities are denoted with diamonds, triangles, and squares, respectively.

Image of FIG. 8.
FIG. 8.

The cube-root of the polarizabilities (in bohr, solid circles) and the inverse ionization potentials (in eV−1, open circles) of Na16 (a), Cu16 (b) and Si25 (c) isomers.

Tables

Generic image for table
Table I.

Relative energies (RE, in eV), averaged bondlengths (⟨〈R〉⟩, in Å), binding energy per bond (BE/n b , in eV), HOMO-LUMO gaps (Δɛ, in eV), vertical ionization potentials (VIP, in eV), vertical electron affinities (VEA, in eV), chemical hardness (η, in eV), mean polarizabilities (〈⟨α⟩〉, in au), and volumes (Vol, in Å3) of sodium and copper clusters shown in Figs. 1 and 2.

Generic image for table
Table II.

Relative energies (RE, in eV), HOMO-LUMO gaps (Δɛ, in eV), vertical ionization potentials (VIP, in eV), vertical electron affinities (VEA, in eV), chemical hardness (η, in eV), mean polarizabilities (⟨α⟩, in au), and volumes (Vol, in Å3) of the silicon clusters shown in Fig. 3.a

Generic image for table
Table III.

Relative energies (RE, in eV), HOMO-LUMO gaps (Δɛ, in eV), vertical ionization potentials (VIP, in eV) and vertical electron affinities (VEA, in eV), chemical hardness (η, in eV), mean polarizabilities (〈⟨α⟩〉, in au), and volumes (Vol, in Å3) of the Si25 isomers (see Fig. 4).a

Generic image for table
Table IV.

Polarizabilities (α, in bohr3) and electron charge (Q, in units of e) of Na10, Cu10 and Si10 clusters within volumes defined by the electron density cutoffs (e/bohr3) shown in the first column. The corresponding percentages with respect to integration over all space are shown in parentheses.

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/content/aip/journal/jcp/134/23/10.1063/1.3598518
2011-06-17
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The effect of geometry on cluster polarizability: Studies of sodium, copper, and silicon clusters at shape-transition sizes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/23/10.1063/1.3598518
10.1063/1.3598518
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