Clusters model studies

Mazzone G, Rivalta I, Russo N, Sicilia E (2008) Interaction of CO with PdAu(lll) and PdAu(100) bimetallic surfaces a theoretical cluster model study. J Phys Chem C 112 ... 

A proposal for the proper use of pseudopotentials in molecular orbital cluster model studies of chemisorption , J.Chem.Phys. 81, 3594... 

The excitonic state in MgO (bulk) arising from the creation of a hole in the Mg-2p core level appears as an impurity level within the band gap of MgO. Previous cluster model studies provided theoretical evidence of the local character... 

Electronic properties of the Mo03(010) surface have been examined by cluster model studies [211] using a M015O56H22 cluster, see Fig. 23a, which describes a bilayer section of the bulk, cp. Fig. 18. This cluster has been proven to yield electronic properties that are size converged. In fact, previous studies have... 

Chang, C.M., JalhouL A.F. and Lin, C. (2003) Novel descriptors based on density functional theory for predicting divalent metal ions adsorbed onto sdica-disiloxane cluster model study. J. Mol. Struct. (Theochem), 664-665, 27-35. 

Direct comparison with cluster model studies. 

It is not possible to give here a complete review of DMol applications, so only a non-systematic selection of applications is mentioned here. Applications to chemical reactions have been studied by Seminario, Grodzicki and Politzer [10]. Buckminster-fullerenes have been studied by various groups [11] including also nonlinear optical properties [8] and the geometrical structure of Cs4 [13]. Cluster model studies of surfaces with adsorbates are reported in [14-17]. Cluster models for point defects in solids, in particular spin density studies of interstitial muon can be found in [18,19]. Spin density studies of molecular magnetic materials are in ref [20]. Polymers have been studied by Ye et al [21]. 

Supported metal species and adsorption complexes on metal oxides and in zeolites Density functional cluster model studies... 

C-H bond cleavage as high as 79.4 kcal/mol. When the triplet PES was taken into account, the initial barrier was reduced to 55.0 kcal/mol, which is still too high to be compared with the experimental number (23.7 kcal/mol [61]). They did not study the H-abstraction mechanism. On the contrary, cluster model studies by Goddard [57] (c.f. Fig. 9) and by Sauer [66] clearly showed that H-abstraction mechanism was dominant for propane activation over V-based catalyst, consistent with our calculations. Fan et al. [67] have carried out a periodic slab calculation on mechanisms for ODHP over V2O5 (001) surface. Three possible mechanisms have been explored, namely, oxo-insertion mechanism, concerted mechanism, and radical mechanism, which resembles TS5, TS4, and TS6 in Fig. 5, respectively. Based on their slab model calculations, the authors claimed that for initial C-H... 

The cluster model approach, together with detailed analysis of cluster wavefunctions, provides a powerful partner to experiment. It can be used to separate various physical and chemical terms, which is normally difficult with experiments. The overall goal of the cluster model studies in this chapter is not to reproduce measured quantities. It is to combine experimental and theoretical information to obtain broad, and unified, views of various surface phenomena. 

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