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The competition of double-, four-, and three-ring tubular nanoclusters
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10.1063/1.2953689
/content/aip/journal/jcp/129/2/10.1063/1.2953689
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/2/10.1063/1.2953689

Figures

Image of FIG. 1.
FIG. 1.

The front and lateral geometries of the TRT , , DRT , and FRT clusters optimized by DMOL3.0 with all-electron GGA/BLYP/DND.

Image of FIG. 2.
FIG. 2.

The average binding energy for the TRT (filled quadrangles), DRT (blank circles), and the FRT (blank triangles) clusters obtained from DMOL3.0 with all-electron GGA/BLYP/DND.

Image of FIG. 3.
FIG. 3.

The buckled sheet structures with holes for , , , , and clusters optimized by GAUSSIAN 03 with .

Image of FIG. 4.
FIG. 4.

The isovalued charge density surface of the HOMO state for the DRT, TRT, and buckled sheet clusters by GAUSSIAN 03 with ; the front and lateral views at the value of for the DRT and buckled sheet clusters; and different front and lateral views at for the TRT cluster.

Image of FIG. 5.
FIG. 5.

The HOMO-LUMO gap for the TRT (filled quadrangles) and DRT (blank circles) clusters obtained by DMOL3.0 with all-electron GGA/BLYP/DND.

Tables

Generic image for table
Table I.

Symmetry (with tolerance ), diameter , and the average binding energy (eV/atom) of the TRT cluster. These values in brackets are the diameter for the DRT cluster with the same ring size as the TRT clusters. All these values are obtained by all-electron GGA/BLYP/DND method with DMOL3.0.

Generic image for table
Table II.

Total energies (in eV) for the DRT (2), TRT (3), and FRT (4) (, , , , , and ) clusters calculated by VASP with GGA-PBE.

Generic image for table
Table III.

Total energies of and clusters. The structure labels of , , , and correspond to the TRT clusters and geometries in Fig. 3. (in eV) and (in a.u.) represent the energies calculated by VASP with GGA-PBE and GAUSSIAN03 with methods, respectively.

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/content/aip/journal/jcp/129/2/10.1063/1.2953689
2008-07-11
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The competition of double-, four-, and three-ring tubular B3n(n=8–32) nanoclusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/2/10.1063/1.2953689
10.1063/1.2953689
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