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- W1637971036 abstract "Basin-hopping global optimization is used to find likely candidates for the lowest minima on the potential energy surface of (C60)nX (X=Li+,Na+,K+,Cl−) and (C60)nYCl (Y=Li,Na,K) clusters with n⩽13. The energy is evaluated using the Girifalco form for the C60 intermolecular potential along with a polarization potential, which depends on the first few nonvanishing C60 multipole polarizabilities. We find that the ions occupy interstitial sites of a (C60)n cluster, the coordination shell being triangular for Li+, tetrahedral for Na+ and K+, and octahedral for Cl−. When the required coordination site does not exist in the corresponding (C60)n global minimum, the lowest minimum of the doped system may be based on an alternative geometry. This situation is particularly common in the Cl− complexes, where the (C60)n global minima with icosahedral packing change into decahedral or closed-packed forms for the ions. In all the ions we find a significant binding energy for the doped cluster. In the alkali chloride complexes the preferred coordination for the diatomic moiety is octahedral and is basically determined by the Cl− ion. However, the smaller polarization energies in this case mean that a change in structure from the (C60)n global minimum does not necessarily occur if there is no octahedral site." @default.
- W1637971036 created "2016-06-24" @default.
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- W1637971036 date "2004-12-13" @default.
- W1637971036 modified "2023-09-27" @default.
- W1637971036 title "Lowest-energy structures of (C60)nX (X=Li+,Na+,K+,Cl−) and (C60)nYCl (Y=Li,Na,K) clusters for n⩽13" @default.
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- W1637971036 doi "https://doi.org/10.1063/1.1819894" @default.
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