Neutral clusters equilibrium geometry

Figure 1. Equilibrium geometries of the two lowest energy isomers, Xy and Xy, of anionic, neutral, and cationic noble metal clusters. The roman numerals identify each clusters in Table 1.

Figure 2. Left equilibrium geometries of the two lowest energy isomeric states of Au clusters obtained using LDA or GGA scalar relativistic pseudo-potentials. The ground state is Au for GGA and Auj for LDA (except for n=6, which LDA structure is also Aue). Right difference in the binding energy per atom of the planar and 3D structures given in the left panel for neutral gold clusters with 6

Figure 9. Lowest energy equilibrium geometries and calculated adsorption energies (denoted by the symbol o) of O2 molecule on neutral Au clusters with 5

Fig. 18. Equilibrium geometries of some small neutral lithium clusters. Their lowest energy states and symmetry groups are also shown.

Accurate ab initio calculations on lithium and sodium clusters have been performed by Fantucci et al [20, 21,22, 23], These studies have yielded detailed information about the equilibrium geometries, stabilities, and ionisation potentials of both neutral and cationic clusters. In this section the moments of inertia are used as a chemical tool to interpret the gross shape of the cluster. The deviation from sphericality is defined by the parameter L, derived from the moments of inertia by... 

Unlike Al and Si + clnsters, these clnsters are heteroatomic in nature but with the same number of valence electrons (8i and 6p) in their outermost orbital. The advantage of these clnsters over the Al and Si " clusters is that these are neutral and therefore expected to be more stable. The equilibrium geometry has been obtained... 

Fig. 1.18. Mass-selected negative ion photoelectron spectra for Au 02 clusters (n = 1,2,4). The line structures in the spectra correspond to the vibrational frequencies of the neutral state in the geometry of the anion. Indicated are also the geometric equilibrium structures of the cluster complexes obtained from DFT calculations [124,125]...

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