Carbon clusters transferable model

Figure 11. Mechanisms for generating a 5 -deoxyadenosyl 5 -radical. (A) Model invoking an iron-carbon bond (B) model invoking a n,3-S-carbon bond (C) model invoking electron transfer from the iron-sulfur cluster to SAM.

The model has be, n shown to have good transferability when applied to a variety of crystal structures. This can be seen from Fig. 3 and Tables II and III, where the energies, vibrational and elastic properties for different coordinated crystalline structures obtained from this model are compared with first-principles LDA calculations and experiments. Applications in molecular-dynamics study of the liquid and amorphous phases of carbon as well as the structures of carbon clusters indicate that the potential does a good job of describing carbon systems over a wide range of bonding environments. These applications are reviewed in Section IV. 

The transferability of the tight-binding model is a key issue. Among the tight-binding models proposed so far, the model for carbon developed by Xu et al. [23] is the most successful. The model has been applied to various carbon systems, ranging from clusters to crystalline structures and to the liquid and amorphous structures of carbon. The results from TBMD simulations not only agree well with available ab initio calcula-... 

Figure 9.4 A simple cluster model of an amine and an 0x0 group grafted to an amorphous carbon support. The reaction modeled is the proton transfer from the amine to the 0x0 ligand. The NH2 functional group and the oxygen make up the interior space while those marked immobilized represent atoms which make up the peripheral space.

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