6533b855fe1ef96bd12b1127

RESEARCH PRODUCT

Heating ofAl13−andAl14clusters

subject

description

Dynamical properties of ${\mathrm{Al}}_{13}^{\ensuremath{-}}$ and ${\mathrm{Al}}_{14}$ clusters at a high-temperature regime are studied using a density functional theory based first-principles simulations method. During the heating ${\mathrm{Al}}_{13}^{\ensuremath{-}}$ shows a significantly different behavior than ${\mathrm{Al}}_{14}$ 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 ${\mathrm{Al}}_{13}^{\ensuremath{-}}$ we observe a solidlike behavior well after the melting temperature of bulk aluminum. In contradiction with the rare gas clusters we notice that the outermost atom of icosahedral ${\mathrm{Al}}_{14}$ 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.