非晶态合金Fe_3B_2热力学稳定性与成键

Analyses on thermodynamic stability and bonding of amorphous alloy Fe_3B_2

根据拓扑学原理和化学键理论,设计团簇Fe3B2可能存在的构型,在B3LYP/Lanl2dz水平下,利用密度泛函理论分别对团簇Fe3B2进行全参数优化和频率计算,获得6种优化构型分别为三角双锥(1(3)、2(3)、1(1)、2(1)、3(1))和平面五边形(4(1))。团簇的重态变化对稳定性有较大影响,三重态构型的稳定性均好于单重态构型,说明团簇Fe3B2的稳定构型主要以三重态的形式存在。构型1(3)可能是团簇Fe3B2最稳定的构型。金属原子与非金属原子间(Fe-B)具有很强的成键作用,是稳定构型作用力的主要提供者。

According to the principle of topology and the theory of chemical bond,possible configurations of cluster Fe3B2 were designed.Under the B3LYP/Lanl2dz level,full-parametric optimization and frequency calculation of the cluster Fe3B2 were carried out by using density functional theory.Totally six optimized configurations were obtained,which are comprised of five triangular double cones(1(3),2(3),1(1),2(1),3(1))and one plane pentagon(4(1)).The change in the state multiplicity of the cluster has a great influence on the stability,among which the stability of the triplet configuration is better than that of the singlet configuration,indicating that the stable configuration of the cluster Fe3B2 mainly exists in form of triplet,with the configuration 1(3)more likely being the most stable configuration of the cluster Fe3B2.A strong bonding interaction exists between metallic and non-metallic atoms(Fe-B)and thus form the main providers of the stable configuration force.