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B80 and B101–103 clusters: Remarkable stability of the core-shell structures established by validated density functionalsa)
a)This paper is dedicated to Professor Alexander I. Boldyrev on the occasion of his 60th birthday.
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10.1063/1.3682776
/content/aip/journal/jcp/136/7/10.1063/1.3682776
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/7/10.1063/1.3682776

Figures

Image of FIG. 1.
FIG. 1.

The computed relative energies (in eV) of the eight B20 isomers at different theoretical levels. All the density functionals results were carried out with 6-311G* basis set.

Image of FIG. 2.
FIG. 2.

Optimized structures (at PBE/6-31G*) of the B80 fullerene hollow cages (1, 2, and 611) and core-shell cluster (35). The interior B12 icosahedron in the core-shell clusters are highlighted in yellow.

Image of FIG. 3.
FIG. 3.

The computed relative energies (in eV) of the eleven B80 isomers at different theoretical levels. All the density functionals results were carried out with 6-31G* basis set. The energy of core-shell structure (5, C 1) was set to be zero as indicated by the dashed line.

Image of FIG. 4.
FIG. 4.

Four low-lying B101 core-shell structures from first-principles simulated annealing. The interior B12 icosahedron in the core-shell clusters are highlighted in yellow.

Image of FIG. 5.
FIG. 5.

Plots of NICS values at the cage center, the selected ring centers, and selected points between the inner core and the outer shell of the lowest-energy B101 cluster. The red dots denote diatropic (aromatic) ring currents and the size of red dots is proportional to the NICS values.

Image of FIG. 6.
FIG. 6.

HOMO (a) and LUMO (b) of the lowest-energy core-shell B101 structure. The isovalues of the surfaces were set to be −0.02–0.02 au.

Image of FIG. 7.
FIG. 7.

The PBE/DND optimized structures: (a) the lowest-energy B101, (b) the B102 by adding one B atom to one 7-MR of B101, and (c) the B103 by adding one B atom to the 7-MR of B102. The interior B12 icosahedron in the core-shell clusters, the 7-MRs, and the adatoms are highlighted in yellow, green, and blue, respectively.

Tables

Generic image for table
Table I.

The MP2/6-311G* optimized B20 geometries and computed relative energies (in eV) of the eight B20 isomers at different theoretical levels.a

Generic image for table
Table II.

The relative energies (in eV) of B80 isomers at different levels of theory, and the VEA, H-L gap and NICS values at the structural centers.a The zero-point energy (ZPE) correction was considered for PBE and B3LYP computations, the relative energies with ZPE correction are in italic.

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/content/aip/journal/jcp/136/7/10.1063/1.3682776
2012-02-15
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: B80 and B101–103 clusters: Remarkable stability of the core-shell structures established by validated density functionalsa)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/7/10.1063/1.3682776
10.1063/1.3682776
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