Structural and electronic properties of Al k Ti l Ni m (k + l + m ) 4) clusters have been investigated by performing molecular dynamics (MD) simulations and density functional theory (DFT) calculations (within the B3LYP and effective core potential level). After an empirical potential energy function (PEF) was parametrized for the AlTiNi ternary system, stable structures of the clusters were determined by MD simulations. The possible dissociation channels and electronic properties of the obtained clusters were calculated by the DFT method. The energetics of the clusters at 1 and 300 K are also discussed.

Structural and electronic properties of Al k Ti l Ni m (kϩlϩmϭ2,3) microclusters have been investigated by performing density-functional-theory calculations within the effective core potential level. Dimers and trimers of the elements aluminum, titanium, and nickel, and their binary and ternary combinations have been studied in their ground states. The optimum geometries, possible dissociation channels, vibrational properties, and electronic structure of the clusters under study are obtained.

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The minimum energy configurations of N equal point charges interacting via the Coulomb potential on an infinitely thin conducting disk are determined and the rules for the distribution of charges on the disk are deduced.