Abstract.
We present a first-principles pseudopotential optimization of the lower energy equilibrium structure of SinSc- anions for n=14-18. We find that Si16Sc- is more stable than its neighbors clusters, in agreement with recent experimental mass spectra. We also optimize the geometry of pure Sin neutral clusters in the range n=14-18, and compare our results with those from previous first-principles calculations.
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Torres, M., Balbás, L. Relative stability of Sin and SinSc- clusters in the range n = 14–18. Eur. Phys. J. D 43, 217–220 (2007). https://doi.org/10.1140/epjd/e2007-00086-8
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DOI: https://doi.org/10.1140/epjd/e2007-00086-8