Free space clusters

The calculation of free-space clusters while giving insight into supported clusters is also computationally easier (no support atoms, higher cluster symmetries). 

A Quantum Chemistry of Highly Symmetrical Molecules and Free-Space Clusters, Plus Almost Spherical Cages of C and B Atoms... 

Small (Usually Metastable) Free-Space Clusters.83... 

Neutral Free-Space Cluster of Si Atom with Six... 

Quantum Chemistry of Symmetrical Molecules and Free Space Clusters 81... 

SMALL (USUALLY METASTABLE) FREE-SPACE CLUSTERS... 

SiOn, GeO , and C0 (n = 4 and 6) Free-Space Clusters IN Relation to Same Solid-State Properties... 

Figure 4.1, calculated by Hartree-Fock (HF) theory, shows what Forte et al. [13] proposed as a low-lying isomer of the free-space cluster Si04. The geometry of this present proposal for the ground state is recorded in Table 4.3. There are two SiO distances that are determined to be 1.64 and 1.73 A, respectively. The corresponding... 

We shall return briefly to further results of Forte et al. [13] pertaining to Si04 clusters when we summarize below the results of the calculations on cationic free-space clusters. 

The major conclusion from the theoretical study of Forte et al. [13] concerns the predicted low-lying isomers for the neutral free-space clusters SiO (1 < n < 6) and, in briefer fashion, for the corresponding Ge clusters. As stressed in Section 4.4.1.1, the... 

Although the focus of the present chapter is on the quantum chemistry of highly symmetrical molecules and free-space clusters, we believe that it is of interest to summarize here an application of empirical potentials by Wales [37] to (Cgolss clusters, presently beyond the practical scope of quantmn mechanics. In the calculations reported by Wales [37], the intermolecular potential used was obtained by spherically averaging atom-atom Lennard-Jones terms, as previously employed in bulk... 

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