Tampere University of Technology

TUTCRIS Research Portal

Heating of Al-13(-) and Al-14 clusters

Research output: Contribution to journalArticleScientificpeer-review

Details

Original languageEnglish
Article number193410
Number of pages4
JournalPhysical Review B
Volume63
Issue number19
DOIs
Publication statusPublished - 15 May 2001
Externally publishedYes
Publication typeA1 Journal article-refereed

Abstract

Dynamical properties of Al-13(-) and Al-14 clusters at a high-temperature regime are studied using a density functional theory based first-principles simulations method. During the heating Al-13(-) shows a significantly different behavior than Al-14 due to its double-magic nature. We also demonstrate that it is hard to assign any distinct melting transition for the studied cluster sizes. For Al-13(-) we observe a solidlike behavior well after the melting temperature of bulk aluminum. In contradiction with the rare gas dusters we notice that the outermost atom of icosahedral Al-14 does not float around when the temperature is increased. Instead the whole cluster will exhibit strong deformations. The electronic structure of both of the clusters shows strong fluctuations during the heatings, which cause considerable broadening and smearing effects in the electronic spectra.

Keywords

  • SIMPLE METAL-CLUSTERS, MOLECULAR-DYNAMICS, FINITE SYSTEMS, ALUMINUM, DEFORMATION, SIMULATIONS, IONIZATION, TRANSITION, DIFFUSION, ENERGIES