Structural and Vibrational Properties of Small Carbon Clusters
Abstract:An ab-initio comprehensive study of the stability and structural and vibrational properties of small carbon clusters, CN for N = 1 − 10, has been made. We use a self-consistent pseudopotential method within density functional theory in the generalized gradient approximation considering spin polarization. The estimated values of binding energies for the various clusters are overestimated in the non-spin-polarized calculations. On the other hand, for the spin-polarized case, the computed binding energies are in very good agreement with the available experimental data. Also, the calculated vibrational frequencies for CN, N = 2−5, are in reasonable agreement with the available experimental values.
Document Type: Research Article
Publication date: March 1, 2005
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