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Vibrations of closed-shell Lennard-Jones icosahedral and cuboctahedral clusters and their effect on the cluster ground state energy

Antonio Siber
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Abstract

Vibrational spectra of closed shell Lennard-Jones icosahedral and cuboctahedral clusters are calculated for shell numbers between 2 and 9. Evolution of the vibrational density of states with the cluster shell number is examined and differences between icosahedral and cuboctahedral clusters described. This enabled a quantum calculation of quantum ground state energies of the clusters in the quasiharmonic approximation and a comparison of the differences between the two types of clusters. It is demonstrated that in the quantum treatment, the closed shell icosahedral clusters binding energies differ from those of cuboctahedral clusters more than is the case in classical treatment.

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Antonio Siber. 2004-04-13. Vibrations of closed-shell Lennard-Jones icosahedral and cuboctahedral clusters and their effect on the cluster ground state energy. https://doi.org/10.1103/physrevb.70.075407

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