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Analogy of silicon clusters with deltahedral boranes: How far can it go? Reexamining the structure of and , clusters
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10.1063/1.2816138
/content/aip/journal/jcp/127/24/10.1063/1.2816138
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/24/10.1063/1.2816138

Figures

Image of FIG. 1.
FIG. 1.

(Color online) The structures of neutral silicon clusters , (a) and their dianions (b). The labels and indicate structures of neutral clusters very close to lowest and second lowest energies, respectively.

Image of FIG. 2.
FIG. 2.

(Color online) Comparison of the electron density (a) and , highest occupied (b) and , and next (second) highest occupied (c) and molecular orbitals of (top) and (bottom), respectively.

Image of FIG. 3.
FIG. 3.

(Color online) Comparison of the electron density (a) and , highest occupied (b) and , and next (second) highest occupied, (c) and molecular orbitals of (top) and (bottom).

Image of FIG. 4.
FIG. 4.

(Color online) Comparison of the lowest energy (near ) structures of (a) and (b).

Tables

Generic image for table
Table I.

Symmetry (Sym), binding energies (with respect to neutral atoms) , NICS(0) values in ppm (parts per million), and HOMO-LUMO gaps in eV for the lowest energy dianions and neutral clusters. Symmetry groups denoted by bold characters indicate agreement with the corresponding symmetry groups of boranes.

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/content/aip/journal/jcp/127/24/10.1063/1.2816138
2007-12-27
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Analogy of silicon clusters with deltahedral boranes: How far can it go? Reexamining the structure of Sin and Sin2−, n=5–13 clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/24/10.1063/1.2816138
10.1063/1.2816138
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