科研之友
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摘要
Geometries, stabilities, and polarizations of PdnAl +/-(n = 1-8) have been calculated using the density functional theory at BPW91/LANL2DZ level. The growth pattern for different sized PdnAl(n = 1-8) clusters is of Al-substituted Pdn+1 clusters, which shows the similar configuration of most stable Pdn+1 clusters except that of Pd6Al and Pd8Al. Geometries of ground state PdnAl (+/-)(n = 1-8) clusters keep the same structures of PdnAl clusters except that of Pd2Al+ and Pd6Al+. Al atoms in the ground state PdnAl and PdnAl+ isomers tend to occupy the most highly coordinated position. Analysis of stabilities shows that Pd-4, Pd3Al and Pd3Al +/- are more stable than other clusters. Study of polarizations shows that Pd-rich clusters have a strong nonlinear optical effect and are easy to be polarized by external electromagnetic field.
