Principles of isomer stability in small clusters

Abstract

In this work we study isomers of several representative small clusters to find principles for their stability. Our conclusions about the principles underlying the structure of clusters are based on...

Pd8 Cluster: Too Small to Melt? A BOMD Study

“…For instance, the works by Schön et al Doye and Wales, Heiles and Johnston, and Lourenço et al are inspiring examples that have employed empirical and ab initio schemes to perform extensive global optimization searches to locate the different minima of a PES. Most interestingly, recent experimental and theoretical studies have shed some light on the structural stability of the located minimum-energy structures through the analysis of the energy barriers among the different isomer structures. − Foster et al determined the energy difference between isomers of gold nanoparticles at low (20–125 °C) and high (125–500 °C) temperatures, in both cases observing cluster structural rearrangements between different symmetries. Maneri et al performed BOMD simulations at finite temperatures to analyze the thermal stability of small Si–B clusters, while Fisicaro et al have discussed the principles underlying the structural stability of metal clusters, identifying that these clusters find their ground state by crossing low energy barriers.…”

“…Most interestingly, recent experimental and theoretical studies have shed some light on the structural stability of the located minimum-energy structures through the analysis of the energy barriers among the different isomer structures. − Foster et al determined the energy difference between isomers of gold nanoparticles at low (20–125 °C) and high (125–500 °C) temperatures, in both cases observing cluster structural rearrangements between different symmetries. Maneri et al performed BOMD simulations at finite temperatures to analyze the thermal stability of small Si–B clusters, while Fisicaro et al have discussed the principles underlying the structural stability of metal clusters, identifying that these clusters find their ground state by crossing low energy barriers.…”