Seven gold atoms

The 2D-3D transition between the two structures AU7 and Au appears more clearly on the cationic PES shown in Fig. 10 (see also Table 3). Upon ionization, the 2D cluster AU7 yields, via the 2D barrier Au structurally similar to its parent neutral, to the 3D cation Au The latter is very similar to 

The low-energy 3D cluster Au identified in this work exhibits a 3D to 2D conversion upon electron attachment, which leads to the planar structure Au7, shown in Fig. 11 (see also Table 3 for its geometry) and characterized 

To end this section, let us mention another neutral structure Auy in the state of 2 symmetry (Fig. 13) lying 8.48 (8.58) kcal/mol (B3LYP/A) above Au (cf. with 8.27 kcal/mol reported in Ref. [44]). It possesses spin-up and spin-down HOMO-LUMO gaps of 1.52 and 1.50 eV, respectively. 

The related transition-state douhle-rhomhus structure Auy Fig. 13 and determines a harrier of about 17.67 kcaPmol. 

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In summary, it is demonstrated for the first time that the cationic 2D 3D conversion also takes place on the cationic PES of seven gold atoms, in a way similar to the five gold atom cationic PES. 

Selected higher nuclearity cluster compounds with seven to twelve gold atoms are given in Tables 5 and 6. 

For the heteronudear gold clusters M(CO)v(AuPPh3),.]-+ with a central heteroatom M and three to seven peripheral gold atoms, as described in the previous... 

Fig. 6.13. (a) The structures of gold clusters containing seven Au atoms vary for the different... 

This is a difference between the results for the ground-state structure on the PES of the neutral gold cluster of seven atoms, presented in Refs. [14,44] and this work. Note that in Ref. [14], Au was predicted to be the global minimum. 

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