团簇Co_(3)FeP的成键方式与磁性

Bonding mode and magnetism of cluster Co_(3)FeP

为研究非晶态合金Co-Fe-P体系的成键方式及磁性,在较高的量子化学水平下,利用密度泛函理论,以团簇Co3FeP为局域模型展开研究,结果发现:团簇的自旋多重度和几何形态均会影响其成键杂化方式和磁性;团簇Co3FeP中存在pd^(2)、s^(2)p^(2)d3、p^(2)d、p^(3)d、p^(3)、pd3杂化,其中Co-Fe键主要由Co3d和Fe3d、Co4p和Fe4p形成的d^(2)和p^(2)杂化组成;Co-P键主要是Co3d和P3p形成的pd杂化;Fe-P键主要是Fe3d和P3p形成的pd杂化。Co原子和Fe原子在提供磁性时,相互制衡。综合来看,d轨道对团簇Co3FeP的成键方式和磁性有着重要影响。

In order to study the bonding mode and magnetism of the amorphous alloy Co-Fe-P ternary system, at a high quantum chemistry level, we took cluster Co3FeP as the local model to carry out research based on the density functional theory. Results show that the spin multiplicity and geometry of the cluster affected its bonding hybridization and magnetic properties. There were pd^(2), s^(2)p^(2)d^(3), p^(2)d, p^(3)d, p^(3), pd^(3) hybridization in the cluster Co3FeP, and the Co-Fe bond was mainly composed of Co3d and the d^(2) and p^(2) hybrids formed by Fe3d, Co4p, and Fe4p. Co-P bonds were mainly pd hybrids formed by Co3d and P3p. Fe-P bonds were mainly pd hybrids formed by Fe3d and P3p. When Co atoms and Fe atoms provided magnetism, they counterbalanced each other. Taken together, the d orbital has an important influence on the bonding mode and magnetic properties of the cluster Co3FeP.