二十面体Np@Al1_(2)团簇的电子和磁性质

Electronic and Magnetic Properties of Icosahedral Np@Al1_(2) Clusters

一个长期争论的系统包含锕系元素是定位的程度和参与化学键的5f轨道在锕系系列。本文用密度泛函理论说明了Np的5f轨道在超原子成键中具有双重性;部分5f电子表现出巡游性参与成键,部分5f电子表现出局域性显示磁矩。这项工作不仅为磁性超原子的培育提供了新的配方,而且对超导材料和重费米子系统的设计也很有借鉴作用。

A long debated system containing actinides is the degree of location and involvement in the chemical bonding of the 5f orbitals in the actinide series.By means of density functional theory,we show that the 5f orbitals of Np have duality in superatomic bonding.Part of the 5f electrons exhibit itinerant participation in bonding and part of the 5f electrons exhibit outgoing magnetic moments.This work not only provides a new formula for the cultivation of magnetic superatoms,but also has reference value for the design of superconducting materials and heavy Fermi subsystems.