The front and lateral geometries of the TRT , , DRT , and FRT clusters optimized by DMOL3.0 with all-electron GGA/BLYP/DND.
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.
The buckled sheet structures with holes for , , , , and clusters optimized by GAUSSIAN 03 with .
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.
The HOMO-LUMO gap for the TRT (filled quadrangles) and DRT (blank circles) clusters obtained by DMOL3.0 with all-electron GGA/BLYP/DND.
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.
Total energies (in eV) for the DRT (2), TRT (3), and FRT (4) (, , , , , and ) clusters calculated by VASP with GGA-PBE.
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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