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

TL;DR

This study investigates the vibrational spectra of Lennard-Jones icosahedral and cuboctahedral clusters, analyzing how their vibrational properties influence quantum ground state energies and their differences.

Contribution

It provides a quantum analysis of vibrational spectra and ground state energies of Lennard-Jones clusters, highlighting differences between icosahedral and cuboctahedral geometries.

Findings

Quantum binding energies differ more between cluster types than classical energies.

Vibrational density of states evolves with cluster shell number.

Differences between cluster geometries are more pronounced in quantum calculations.

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.