Open AccessStability and magnetic properties of isomorphous substituted Si7-xMnx+
Author(s) -
Nguyễn Thanh Tùng,
Nguyễn Thị,
Ngo Tuan Cuong
Publication year - 2018
Publication title -
vietnam journal of science and technology/science and technology
Language(s) - English
Resource type - Journals
eISSN - 2815-5874
pISSN - 2525-2518
DOI - 10.15625/2525-2518/56/1/10506
Subject(s) - pentagonal bipyramidal molecular geometry , magnetic moment , magnetism , density functional theory , manganese , dopant , crystallography , materials science , chemistry , condensed matter physics , chemical physics , computational chemistry , doping , physics , crystal structure , metallurgy
The optimized geometries, stability, and magnetic properties of cationic clusters Si7+, Si6Mn+, and Si5Mn2+ have been determined by the method of density functional theory using the B3P86/6-311+G(d) functional/basis set. Their electronic configurations have been analyzed to understand the influence of substituting Si atoms by Mn atoms on the structural and magnetic aspects of Si7+. It is shown that the manganese dopant does not alter the structure of the silicon host but significantly changes its stability and magnetism. In particular, while the magnetic moment of Si7+ is 1 mB, Si5Mn2+ exhibits a strong magnetic moment of 9 mB and that of Si6Mn+ takes a relatively high value of 4 mB. Among studied clusters, the pentagonal bipyramid Si5Mn2+ is assigned as the most stable one.