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Geometric structures of clusters
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10.1063/1.3425995
/content/aip/journal/jcp/132/21/10.1063/1.3425995
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/21/10.1063/1.3425995

Figures

Image of FIG. 1.
FIG. 1.

Small stable clusters and bulk units cut from Ge diamond structure. [(a)–(d)] are the small stable clusters , , , and ; (e) a bulk fragment with ten atoms; [(f)–(h)] the nine-atom, eight-atom, and six-atom bulk units, respectively. The Ge–Ge bond length is 2.450 Å and the bond angle is 109.47°.

Image of FIG. 2.
FIG. 2.

Prolate structures of . The lowest-energy structures are emphasized in bold.

Image of FIG. 3.
FIG. 3.

Y-shape structures of . The lowest-energy structures are emphasized in bold.

Image of FIG. 4.
FIG. 4.

Platelike structures of . The lowest-energy structures in the relevant size are emphasized in bold.

Image of FIG. 5.
FIG. 5.

Comparison of the binding energy orders of isomers calculated by the TB method and the PBE/DND in DMOL3.

Image of FIG. 6.
FIG. 6.

HOMO-LOMO gaps of clusters as a function of cluster size.

Image of FIG. 7.
FIG. 7.

Occupations on the HOMO shells (up and down bars stand for spin states and , respectively) of the lowest-energy isomers of calculated at PBE/DND. Very small fractions of electron occupations on the LUMO shells are due to the use of smearing scheme to treat the partial electron occupations.

Tables

Generic image for table
Table I.

Binding energies per atom , second differences in energy , IPs and EAs of the clusters, calculated at PBE/DND in DMOL3 and PBE/PW in VASP, respectively.

Generic image for table
Table II.

Relative total energies with respect to the lowest-energy structures (in bold) calculated at PBE/DND in DMOL3 and PBE/PW in VASP, respectively.

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/content/aip/journal/jcp/132/21/10.1063/1.3425995
2010-06-07
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Geometric structures of Gen(n=34–39) clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/21/10.1063/1.3425995
10.1063/1.3425995
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