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Structural and Vibrational Properties of Small Carbon Clusters

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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.

Keywords: BINDING ENERGY; CARBON CLUSTERS; CLUSTER; STRUCTURES; VIBRATIONAL FREQUENCIES

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2005.039

Publication date: March 1, 2005

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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