Al-20(+) does melt, albeit above the bulk melting temperature of aluminium

作者：Ojha Udbhav; Steenbergen Krista G; Gaston Nicola^*

来源：Physical Chemistry Chemical Physics, 2015, 17(5): 3741-3748.

DOI：10.1039/c4cp05143b

Employing first principles parallel tempering molecular dynamics in the microcanonical ensemble, we report the presence of a clear solid-liquid-like melting transition in Al-20(+) clusters, not found in experiments. The phase transition temperature obtained from the multiple histogram method is 993 K, 60 K above the melting point of aluminium. Root mean squared bond length fluctuation, the velocity auto-correlation function and the corresponding power spectrum further confirm the phase transition from a solid-like to liquid-like phase. Atoms-In-Molecules analysis shows a strong charge segregation between the internal and surface atoms, with negatively charged internal atoms and positive charge at the surface. Analysis of the calculated diffusion coefficients indicates different mobilities of the internal and surface atoms in the solid-like phase, and the differences between the environment of the internal atoms in these clusters with that of the bulk atoms suggest a physical picture for the origin of greater-than- bulk melting temperatures.

• 出版日期2015