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Growth behavior of metal-encapsulated clusters
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10.1063/1.2834691
/content/aip/journal/jcp/128/8/10.1063/1.2834691
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/8/10.1063/1.2834691

Figures

Image of FIG. 1.
FIG. 1.

(a) The total binding energy of clusters for the ground state structures calculated by different methods vs the cluster size . (b) The second derivative of total binding energy of clusters for the ground state structures calculated by different methods vs the cluster size .

Image of FIG. 2.
FIG. 2.

The energy gaps of clusters for the ground state structures calculated by different methods vs cluster size .

Image of FIG. 3.
FIG. 3.

Geometries of clusters. The differences of total binding energies of an isomer from the most favorable isomer are given below the structure for each size. The yellow ball represents La atom and orange balls represent Si atoms.

Image of FIG. 4.
FIG. 4.

Geometries of clusters. The differences of total binding energies of an isomer from the most favorable isomer are given below the structure for each size. The yellow ball represents La atom and orange balls represent Si atoms.

Image of FIG. 5.
FIG. 5.

The change behavior of (average Si–Si bond length), (average La–Si bond length), and local magnetic moment of La atom in ground state structures vs cluster size .

Image of FIG. 6.
FIG. 6.

Geometries of clusters. The differences of total binding energies of an isomer from the most favorable isomer are given below the structure for each size. The yellow ball represents La atom and orange balls represent Si atoms.

Image of FIG. 7.
FIG. 7.

The second derivative of binding energies for neutral clusters, anions and cations .

Image of FIG. 8.
FIG. 8.

(a) The change behavior of the average binding energy per atom for ground state structures and corresponding optimized clusters with La atom removed vs the cluster size . (b) The growth behavior of the embedded energy for ground state structures vs the cluster size . (c) The second derivative of binding energy for ground state structures and corresponding optimized clusters with La atom removed.

Image of FIG. 9.
FIG. 9.

Energy gap between HOMO and LUMO, the charge on La atom for neutral clusters.

Image of FIG. 10.
FIG. 10.

The charge of La atom in neutral clusters, anions, and cations.

Image of FIG. 11.
FIG. 11.

Adiabatic ionization potential (AIP) and adiabatic electron affinity (EA) of ground state structures vs cluster size .

Image of FIG. 12.
FIG. 12.

The optimized structures of derived from the ground state structures of neutral clusters. The yellow ball represents La atom, orange balls represent Si atoms, and white balls represent H atoms.

Tables

Generic image for table
Table I.

Binding energy , HOMO, LUMO, HOMO-LUMO gap, charge, and local magnetic moment of La atom for the neutral clusters, cations, and anions calculated by GGA(PW91) with ECP method. Adiabatic ionization potential (AIP) and electron affinity (EA) for are also given.

Generic image for table
Table II.

The parameters of reaction (1) and (2). means theoretical available total binding energy of from reaction (1) when . means the actual binding energies of the optimized structures. ; ; “Y” means the reaction can proceed and “N” means it cannot. ‘−’ means the corresponding bigger cation cannot be produced from smaller cation as cannot be produced in the former reaction.

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/content/aip/journal/jcp/128/8/10.1063/1.2834691
2008-02-28
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Growth behavior of La@Sin(n=1–21) metal-encapsulated clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/8/10.1063/1.2834691
10.1063/1.2834691
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