Molecular dynamics fullerene formation

Zheng, G., Me, S., Elstner, M., Morokuma, K. (2004), Quantum Chemical Molecular Dynamics Model Study of Fullerene Formation from Open-Ended Carbon Nanotubes, J. Phys. Chem. A 108, 3182-3194. 

Irle S, Zheng G, Elstner M, Morokuma K (2003) Lormation of fuUerene molecules from carbon nanotubes a quantum chemical molecular dynamics study. Nano Lett 3(4) 465-470 Zheng G, Irle S, Elstner M, Morokuma K (2004) Quantum chemical molecular dynamics model study of fullerene formation from open-ended carbon nanotubes. J Phys Chem A 108 3182-3194... 

The first part of the chapter is devoted to non-carbon and fiillerene-like clusters and describes the role of the fullerene molecule in cluster research. The second part addresses one of the most controversial questions concerning the mechanism of formation of the fullerene molecule. The third part reveals the role of of defects of the fullerene molecule and their possible applications. The results of molecular dynamic simulations show the possibility for the production of selected types of defects in the process of atomic implantation. Solid state properties of the fullerene molecule are discussed in the fourth part of the chapter. 

Molecular dynamic calculations (on the basis of the semiempirical MNDO force field) were performed for two mutual orientations of a fullerene molecule and the direction of the implanting atom (Fig. 4a). Fig. 4b shows the dependence of the threshold energy of formation of the endohedral complex C C6o (vertical axis) for Orientation I. The obtained results show that the process of formation of endohedral complex proceeds as follows. The implanting atom passes a central part of a five-member (or six-member) ring, cavity of cluster, and is reflected from an opposite side of a cluster. This process continues since the basic part of kinetic energy is not transferred into the vibrational energy of a molecule. The vertical lines of Fig. 4 correspond to the head-on collisions of the implanting atom with the atoms of the five-member face of a molecule. At the top level of Fig. 4 the isolines of the same surface are presented. 

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