Alkalization of aluminum clusters

Alkalization of aluminum clusters

Aluminum Zintl anion moieties within sodium aluminum clusters.

Through a synergetic combination of anion photoelectron spectroscopy and density functional theory based calculations, we have established that aluminum moieties within selected sodium-aluminum clusters are Zintl anions. Sodium-aluminum cluster anions, Na(m)Al(n)(-), were generated in a pulsed arc discharge source. After mass selection, their photoelectron spectra were measured by a magnetic bo...

Reaction of aluminum clusters with water.

The atomistic mechanism of rapid hydrogen production from water by an aluminum cluster is investigated by ab initio molecular dynamics simulations on a parallel computer. A low activation-barrier mechanism of hydrogen production is found, in which a pair of Lewis acid and base sites on the cluster surface plays a crucial role. Hydrogen production is assisted by rapid proton transport in water v...

Analytic Potential Energy Functions for Aluminum Clusters

Ahren W. Jasper,† Przemysław Staszewski,‡,§ Graz3 yna Staszewska,‡,| Nathan E. Schultz,† and Donald G. Truhlar*,† Department of Chemistry and Supercomputing Institute, UniVersity of Minnesota, Minneapolis, Minnesota 55455-0431, Department of Theoretical Foundations of Biomedical Sciences and Medical Informatics, Ludwik Rydygier Medical UniVersity, ul. Jagiellońska 13, 85-067 Bydgoszcz, Poland, ...

Phase coexistence in melting aluminum clusters.

The internal energy distributions for melting aluminum cluster cations with 100, 101, 126, and 127 atoms have been investigated using multicollision induced dissociation. The experimental results can be best fit with a statistical thermodynamic model that incorporates only fully solidlike and fully liquidlike clusters so that the internal energy distributions become bimodal during melting. This...