Open AccessInsights into the magnetic origin of CunCr (n= 9÷11) clusters: A superposition of magnetic and electronic shells
Author(s) -
Nguyễn Thị,
Ngo Thi Lan,
Nguyễn Thanh Tùng
Publication year - 2020
Publication title -
vietnam journal of science and technology/science and technology
Language(s) - English
Resource type - Journals
eISSN - 2815-5874
pISSN - 2525-2518
DOI - 10.15625/2525-2518/58/1/14118
Subject(s) - icosahedral symmetry , cluster (spacecraft) , magnetic moment , electron , shell (structure) , atomic physics , density functional theory , superatom , superposition principle , physics , electronic structure , condensed matter physics , chemical physics , materials science , molecular physics , chemistry , crystallography , computational chemistry , quantum mechanics , computer science , composite material , programming language
Interests in Cu-Cr sub-nanometer systems have been increasing due to the recently-found icosahedral Cu12Cr cluster as a superatomic molecule, where the 3d-Cr and 4s-Cu electrons can phenomenologically form the 18-e molecular shell (1S21P61D10) of Cu12Cr. In this report, we set out to investigate the energetically-preferred geometries and stabilities of CunCr (n = 9÷11) clusters using the density-functional-theory calculations. It is found that not all of 3d-Cr electrons involve in the formation of the cluster shell and the remaining localized ones cause the magnetic moment of the clusters, which is different from what was believed.