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Structures and relative stability of neutral gold clusters:
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Image of FIG. 1.
FIG. 1.

(Color online) Structures of candidates for the lowest-energy cluster of . The energy values (in eV) beneath each isomer are the relative energy with respect to the lowest-lying isomer calculated at the corresponding level of DFT. The energy values in black color are based on the PBE/DNP level of theory (Ref. 32). The energy values in parentheses/blue color are based on the PBEPBE/LANL2DZ level of theory (Ref. 33), while the energy values in bracket/red color are based on the single-point-energy calculation at the level of theory (Ref. 33).

Image of FIG. 2.
FIG. 2.

(Color online) Histograms of the number of low-energy isomers vs the relative energies (with respect to the lowest-energy isomer calculated at the PBE/DNT level of theory) for , , and . The range of relative energy is set from .

Image of FIG. 3.
FIG. 3.

(Color online) A typical spherical-like hollow-cage structure and shell-like flat-cage structure . A flat cage is defined such that besides the overall shape of the cluster is shell-like (or oblate in shape), the Au–Au lines (green lines) connecting through the central region of the cage (in the short-axis direction) are in the range of . Thus, a flat cage may accommodate a small atom such as a hydrogen atom but cannot accommodate another gold atom without major structural distortion. A hollow cage is defined such that the Au–Au lines (green lines) connecting through the central region of the cage are all greater than . Thus the hollow cage can accommodate another gold atom.


Generic image for table
Table I.

Electronic energies (in a.u.) of the leading candidates for the lowest-energy neutral gold clusters calculated at PBEPBE/LANL2DZ and levels of theory. The boldfaced energy values highlight the lowest-energy isomers which can be dependent on the level of theory.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structures and relative stability of neutral gold clusters: Aun(n=15–19)