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Title: Stability and electronic properties of isomorphous substituted Si7-xMnx+
Authors: Nguyen, Thi Mai
Nguyen, Thanh Tung
Ngo, Tuan Cuong
Keywords: Cluster silicon
Density functional theory
Issue Date: 2018
Series/Report no.: Vietnam Journal of Science and Technology;Vol.56(1) .- P.64-70
Abstract: 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 1µβ, Si5Mn2+ exhibits a strong magnetic moment of 9 µβ and that of Si6Mn+ takes a relatively high value of 4 µβ. Among studied clusters, the pentagonal bipyramid Si5Mn2+ is assigned as the most stable one.
ISSN: 2525-2518
Appears in Collections:Vietnam journal of science and technology

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