Neutral clusters bond lengths

In the present calculation, we employed a neutral C-M6-C12-C6 cluster model (MODEL I) as shown in Fig. 1. The bond lengths between M and C were taken... 

Fig. 10 Electron transfer per bond A as a function of the Ti-0 bond length d (atomic units) in neutral (filled circles), anionic (down triangles) and cationic (up triangles) stoichiometric clusters, in non-stoichiometric clusters (stars), in bulk rutile Ti02 (plus) and at the (110) surface (diamonds) (from Ref. 243).

Hakkinen et al. examined two isomers of Au8 bound on an F-center of MgO(lOO),167 a quasi-planar structure and a two-layered structure that is similar to the structure of neutral gas phase Aug. After 02 adsorption, the quasi-planar structure is the more stable of the two by 0.10 eV. Based on the concept that clusters of both types must exist in real materials, the bonding of 02 was primarily examined with respect to the slightly less stable two-layered structure. 02 adsorbed on this cluster is accompanied by an extension of the O O bond length by 0.18 A compared to gaseous 02 and the adsorbed molecule has zero net spin, unlike the gas phase triplet state. The adsorption of 02 on this... 

At the first stage, the calculations of bond lengths (re), vertical detachment energies (VDE), excitation energies of neutral clusters with geometry of anions (Tj) and vertical ionization potentials of neutral clusters (IPy) have been performed for... 

Structural and magnetic studies on [Co3(CO)(7t-Cp)3S], [Co3(7t-Cp)3S2] and [Co3(7t-Cp)3S2] have been reported by Frisch and DahF and the results have been used as a test case for the apparent correlation between metal-metal bond lengths in cluster compounds and the number of extra d-electrons over the magic number for each metal atom, which has recently been extensively studied by Dahl and co-workers (see Vol. 2 p. 207). The first two of the cobalt-sulphur clusters have been reported previously and the cation was prepared by addition of iodine to the neutral analogue and was isolated as the iodide. The structures of the three compounds substantiate the predictions concerning the dominant influence of anti-bonding valence electrons on the metal-metal bond lengths of the cluster system and also provide evidence that the presence of these electrons can induce a dramatic Jahn-Teller distortion of the cluster. The results are evidenced by the data presented in Table 1. ... 

Table 1. The bond lengths (in A) of the low-energy neutral and anionic clusters of five gold atoms... 

Fig. 19. The lower energy portion of the neutral PES of nine atoms of gold. The bond lengths of the displayed clusters are listed in Table 5.

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