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Dipole (Hyper)Polarizability and Differential (Hyper)Polarizability in the Antimony Octamer Sb8

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Abstract:

We have calculated the electric (hyper)polarizability and differential-per-atom (hyper)polarizability of a highly symmetric isomer of the antimony octamer. Relying on a systematic sequence of basis sets specially designed for electric property calculations we estimate the polarizability and mean hyperpolarizability of Sb8 as α/e2a20E−1h = 401.3±12.0 and 10−3 × /e4a40E−3h = 260±26. The respective differential-per-atom properties are DPA/e2a20E−1h = 8 and 10−3 × DHPA/e4a40E−3h = 21. This is the opposite trend than that previously observed for silicon clusters. The (hyper)polarizability-per-atom for the antimony octamer is significantly lower than that of the tetramer.

Keywords: AB INITIO AND DFT METHODS; ANTIMONY CLUSTERS; ANTIMONY OCTAMER; DIFFERENTIAL HYPERPOLARIZABILITY; DIFFERENTIAL POLARIZABILITY

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2009.1122

Publication date: April 1, 2009

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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