Heating of Al-13(-) and Al-14 clusters - art. no. 193410

Dynamical properties of Al-13(-) and Al-14 clusters at a high-temperature r egime are studied using a density functional theory based first-principles simulations method. During the heating Al-13(-) shows a significantly diffe rent behavior than Al-14 due to its double-magic nature. We also demonstrat e 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 d usters we notice that the outermost atom of icosahedral Al-14 does not floa t around when the temperature is increased. Instead the whole cluster will exhibit strong deformations. The electronic structure of both of the cluste rs shows strong fluctuations during the heatings, which cause considerable broadening and smearing effects in the electronic spectra.