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Search for the most stable isomer: Structural stability and electronic property investigations
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10.1063/1.3100080
/content/aip/journal/jcp/130/12/10.1063/1.3100080
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/12/10.1063/1.3100080

Figures

Image of FIG. 1.
FIG. 1.

Structures of 20 most stable isomers predicted at the level.

Image of FIG. 2.
FIG. 2.

Relative concentrations for five most stable isomers on the basis of predictions.

Image of FIG. 3.
FIG. 3.

(a) Schlegel diagram of showing the notations of C–C bonds and number indices for carbons (1–44), in which all pentagons are highlighted with gray color. (b) Top view of , in which the calculated charge densities are indicated for 11 types of carbons (A–K).

Image of FIG. 4.
FIG. 4.

Energy level diagrams of and .

Image of FIG. 5.
FIG. 5.

The total DOS and Ca-PDOS of .

Image of FIG. 6.
FIG. 6.

Simulated IR spectrum of .

Tables

Generic image for table
Table I.

Relative energies () (in kcal/mol) of isomers obtained from the , , and methods, and the binding energies () (in kcal/mol) and the LUMO-HOMO energy gaps () (in eV) are calculated at the level.

Generic image for table
Table II.

The equilibrium bond lengths (in angstroms) of and the neutral and bivalent anionic forms of at the level.

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/content/aip/journal/jcp/130/12/10.1063/1.3100080
2009-03-25
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Search for the most stable Ca@C44 isomer: Structural stability and electronic property investigations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/12/10.1063/1.3100080
10.1063/1.3100080
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