摘要
We first confirm an idea obtained from first-principles calculations,which is in line with symmetry theory:Although superatomic molecular orbitals(SAMOs) can be classified according to their angular momentum similar to atomic orbitals,SAMOs with the same angular momentum split due to the point group symmetry of superatoms.Based on this idea,we develop a method to quantitatively modulate the splitting spacing of molecular orbitals in a superatom by changing its structural symmetry or by altering geometric parameters with the same symmetry through expansion and compression processes.Moreover,the modulation of the position crossover is achieved between the lowest unoccupied molecular orbital and the highest occupied molecular orbital originating from the splitting of different angular momenta,leading to an effective reduction in system energy.This phenomenon is in line with the implication of the Jahn–Teller effect.This work provides insights into understanding and regulating the electronic structures of superatoms.
作者
王瑞
李佳芮
刘中华
万晨曦
王志刚
Rui Wang;Jiarui Li;Zhonghua Liu;Chenxi Wan;Zhigang Wang(Institute of Atomic and Molecular Physics,Jilin University,Changchun 130012,China;Key Laboratory of Material Simulation Methods&Software of Ministry of Education,College of Physics,Jilin University,Changchun 130012,China;Institute of Theoretical Chemistry,College of Chemistry,Jilin University,Changchun 130023,China)
基金
supported by the National Natural Science Foundation of China(Grant Nos.11974136 and 11674123)。
