Turkish Journal of Physics

Structural Stability and Energetics of Carbon Clusters: Tersoff Potential Energy Function Calculation




The structural stability and energy of carbon clusters C_{n},(n =3-60) have been investigated by using the Tersoff empirical many body potential energy function which was parametrized for this element, and satisfies the bulk properties of diamond and graphite forms of carbon. The energy of the most stable microcluster with 3\leq n \leq 8 have been investigated, as well as the energy for 5\leq n \leq 59 small clusters formed as shell like geometry in bcc, fcc, hcp(i) and diamond crystaline structures. Two dimensional structures for microclusters with n = 3-8, have been found energetically most stable. The shell like clusters in diamond crystalline form have been found to have the lowest energies among the shell like clusters investigated in crystaline structures. The energy for n = 60, the buckminsterfullerene, has also been calculated.

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