摘要:
采用密度泛函理论(DFT)方法,在BPW91/LANL2DZ水平下详细研究了PdnAl±(n=1-8)团簇的几何结构、稳定性和电极化率,并与Pdn+1和PdnAl(n =1-8)团簇进行了比较。结果表明：除n =6,8外, PdnAl团簇和Pdn+1团簇的基态结构保持了相同的构型,除Pd2Al±和Pd6Al+外, PdnAl±团簇的基态结构与PdnAl团簇的保持了相同的结构。且在PdnAl和PdnAl±团簇基态结构中, Al原子位于较高的配位点上。分裂能和二阶能量差分的分析结果表明Pd4, Pd3Al和Pd3Al±团簇相对其他团簇具有较高的稳定性。极化率的研究表明富Pd团簇的非线性光学效应强,容易被外场极化。 Pd6, Pd5Al和Pd3Al±团簇的极化率各向异性不变量为最小值,说明相应团簇对外场的各向异性响应最弱,各方向的极化率大小变化不大。
Abstract:
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 Pd4, 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.
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