Ptn(n=1-9)团簇结构及磁性的第一性原理计算

Structures and Magnetic Properties of Ptn(n=1-9) Clusters:First-Principles Calculation

  • 摘要: 采用密度泛函理论中的广义梯度近似泛函BPW91和三参数杂化密度泛函B3LYP研究Ptn团簇的结构,稳定性和磁性.两种方法得到了相同的稳定结构,基态结构也相同,只是次稳定结构的稳定顺序稍有不同.两种方法得到的平均配位数和平均键长有相似的变化规律,总体上随团簇尺寸的增大而增大,n=2-3时增幅较大,n=4-9时增幅较小,且有一定的振荡.两种方法得到团簇能量的二阶差分、分裂能、HOMO-LUMO能隙随团簇尺寸的演化都没有表现出明显的奇偶振荡行为,但在n=2、5、8时均有较大的值,说明相对应的团簇具有较高的稳定性.两种方法得到团簇的平均每原子磁矩随团簇尺寸的增大有逐渐减小的趋势,个别团簇有振荡.结果表明两种泛函都可以描述团簇结构、稳定性和磁性.

     

    Abstract: Structures,stabilities,and magnetic properties of Ptn(n=1-9) are calculated with generalized gradient approximation functional BPW91 and three-parameter hybrid density functional B3LYP in density functional theory.The methods give same stable structures and same lowest-energy structures but different stable order of sub-stable structures.Average coordination numbers and average bond lengths in two methods have similar patterns.They increase with cluster size,and have a great increase at n=2-3 and a small increase at n=4-9.Analysis of energies by two methods show that there are greater values at n=2,5,8,which illustrate that corresponding clusters have high stabilities.Study of Pt clusters indicates that average magnetic moment oscillates with cluster size.It has a gradually decrease trend.It shows that two methods can describe structures,stabilities and magnetism of clusters.

     

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