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Lowest-energy structures and electronic properties of Na-Si binary clusters from ab initio global search
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10.1063/1.3660354
/content/aip/journal/jcp/135/18/10.1063/1.3660354
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/18/10.1063/1.3660354

Figures

Image of FIG. 1.
FIG. 1.

The lowest energy structures of neutral NanSi and anionic NanSi clusters (1 ≤ n ≤ 3). Yellow balls are for silicon and blue balls for sodium atoms.

Image of FIG. 2.
FIG. 2.

The lowest energy structures of neutral NanSi2 and anionic NanSi2 clusters (1 ≤ n ≤ 3). Yellow (blue) ball represent silicon (sodium) atoms.

Image of FIG. 3.
FIG. 3.

The lowest energy structures of neutral NanSi3 and anionic NanSi3 clusters (1 ≤ n ≤ 3). Na3Si3 (b) denotes the most stable structure at room temperature. Yellow (blue) balls represent silicon (sodium) atoms.

Image of FIG. 4.
FIG. 4.

The lowest energy structures of neutral NanSi4 and anionic NanSi4 clusters (1 ≤ n ≤ 3). Na2Si4 (b) denotes the most stable structure at room temperature. Yellow (blue) balls represent silicon (sodium) atoms.

Image of FIG. 5.
FIG. 5.

The lowest energy structures of neutral NanSi5 and anionic NanSi5 clusters (1 ≤ n ≤ 3). Yellow (blue) balls represent silicon (sodium) atoms.

Image of FIG. 6.
FIG. 6.

The lowest energy structures of neutral NanSi6 and anionic NanSi6 clusters (1 ≤ n ≤ 3). Yellow (blue) balls represent silicon (sodium) atoms.

Image of FIG. 7.
FIG. 7.

The lowest energy structures of neutral NanSi7 and anionic NanSi7 clusters (1 ≤ n ≤ 3). Yellow (blue) balls represent silicon (sodium) atoms.

Image of FIG. 8.
FIG. 8.

The lowest energy structures and selected metastable isomers of neutral NanSi8 and anionic NanSi8 clusters (1 ≤ n ≤ 3). Yellow (blue) balls represent silicon (sodium) atoms.

Image of FIG. 9.
FIG. 9.

The lowest energy structures of neutral NanSi9 and anionic NanSi9 clusters (1 ≤ n ≤ 3). Yellow (blue) balls represent silicon (sodium) atoms.

Image of FIG. 10.
FIG. 10.

The lowest energy structures of neutral NanSi10 and anionic NanSi10 clusters (1 ≤ n ≤ 3). Yellow (blue) balls represent silicon (sodium) atoms.

Image of FIG. 11.
FIG. 11.

The lowest energy structures of neutral NanSi11 and anionic NanSi11 clusters (1 ≤ n ≤ 3). Yellow (blue) balls represent silicon (sodium) atoms.

Image of FIG. 12.
FIG. 12.

Vertical ionization potentials of NaSin, Na2Sin, and Na3Sin clusters (1 ≤ n ≤ 3). Red squares with error bar are experimental data by Kishi et al.;21 blue circles connected by solid line are our theoretical values.

Image of FIG. 13.
FIG. 13.

Adiabatic electron affinities of NaSin, Na2Sin, and Na3Sin clusters (n ≤ 11). Red squares with error bar are experimental data by Kishi et al.;22 blue circles connected by solid line are our theoretical values.

Image of FIG. 14.
FIG. 14.

Simulated photoelectron spectra of NanSi5 clusters (n = 1–3). The experimental photoelectron spectra, taken from Ref. 22, are shown in inset using the same energy scale (from 0.0 to 3.25 eV).

Image of FIG. 15.
FIG. 15.

Simulated photoelectron spectra of NanSi10 clusters (n = 1–3). The experimental photoelectron spectra, taken from Ref. 22, are shown in inset using the same energy scale (from 0.0 to 3.25 eV).

Image of FIG. 16.
FIG. 16.

Electron density of states of the Na3Si9 cluster (with Gaussian broadening of 0.15 eV). The electronic shells (1s, 1p, 1d, etc.) are labeled.

Tables

Generic image for table
Table I.

The IP and AEA of NanSim (n = 1–3, m = 1–11) clusters. The experimental values from Refs. 21 and 22 are given in parentheses for comparison.

Generic image for table
Table II.

Binding energies (BEs) of neutral and anionic NanSim clusters (n = 1–3, m = 1–11).

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/content/aip/journal/jcp/135/18/10.1063/1.3660354
2011-11-14
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Lowest-energy structures and electronic properties of Na-Si binary clusters from ab initio global search
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/18/10.1063/1.3660354
10.1063/1.3660354
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