Abstract:The geometries, stabilities and electronic properties of PtnAl (n=18) clusters are calculated using density functional theory at BPW91/LANL2DZ level. The stabilities of the ground states of PtnAl (n=18) clusters are discussed by means of the binding energy, the second difference in energy and energy gaps, and the magnetic properties. Mulliken charges are studied. The growth patterns for different sized PtnAl (n=18) clusters are of Al-substituted Ptn+1 clusters and they keep a similar framework of the most stab… Show more
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