Molecular clusters structure

Bacic Z and Miller R E 1996 Molecular clusters structure and dynamics of weakly bound systems J. Phys. Chem. 100 12,945-59... 

Keywords Global optimization Atomic clusters Molecular clusters Structure Geometry... 

Fig. 2.10. Some types of geometries frequently found in molecular cluster structures and their relationship to the close-packed arrays found in bulk metals (arachno, nido and tetracapped denominations refer to fundamental octahedral geometry)...

Schirtz M, Rauhut G, Werner HJ (1998) Local treatment of electron correlation in molecular clusters structures and stabilities of (H20)n, n = 1,-A. J Phys Chem A 102 5997-6003... 

Fig. 5.19 View of the triclinic structure of the mixed-halide A [(Zr6Z)(CI,l)i8] phase (here with Z = Fe), which consists of molecular cluster units (thermal ellipsoids with 50% probability).

The known family of heterometaUic perrhenate structures provides a basic picture of the local structural units and their connectivity patterns. Shown in Fig. 17.1, these include molecular clusters such as M(H20)4(Re04)2 (M = Fe, Co, Cu, Zn) [21-23], and Fe(H20)3(Re04)3 [24], the chain structure of Mn(H20)2(Re04)2 or the... 

Nashner MS, Frenkel Al, Adler DL, Shapley JR, Nuzzo RG. 1997. Structural characterization of carbon supported platinum-ruthenium nanoparticles from the molecular cluster precursor PtRu5(CO)i6. J Am Chem Soc 119 7760. 

The majority of cluster technetium compounds are subject to thermal decomposition topochemically (i.e. their decomposition reaction occurs in the solid phase), [H(H20)2]2 [Tc8Br4( -Br)8]Br2 being an exception. This compound melts before decomposition (at 610-620 °C), which is good evidence in favour of the molecular crystalline structure of its dehydrated form [Tc8Br4(/i-Br)8]Br2. ... 

Common to all encapsulation methods is the provision for the passage of reagents and products through or past the walls of the compartment. In zeolites and mesoporous materials, this is enabled by their open porous structure. It is not surprising, then, that porous silica has been used as a material for encapsulation processes, which has already been seen in LbL methods [43], Moreover, ship-in-a-bottle approaches have been well documented, whereby the encapsulation of individual molecules, molecular clusters, and small metal particles is achieved within zeolites [67]. There is a wealth of literature on the immobilization of catalysts on silica or other inorganic materials [68-72], but this is beyond the scope of this chapter. However, these methods potentially provide another method to avoid a situation where one catalyst interferes with another, or to allow the use of a catalyst in a system limited by the reaction conditions. For example, the increased stability of a catalyst may allow a reaction to run at a desired higher temperature, or allow for the use of an otherwise insoluble catalyst [73]. 

With respect to calculations of the electronic structure of molecular clusters and their complexes with oxygen, the PM 3 program of the computer-driven system called MOPAC was used. 

Research on multi-qubit molecules starts with the synthesis and characterization of systems that seem to embody more than one qubit, for example, systems with weakly coupled electron spins. Indeed, many molecular structures include several weakly coupled magnetic ions [76-78]. On a smaller scale, the capability of implementing a Controlled-NOT quantum logic gate using molecular clusters... 

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