Stability and magnetic properties of isomorphous substituted Si7-xMnx+

Nguyen Thi Mai, Nguyen Thanh Tung, Ngo Tuan Cuong
Author affiliations

Authors

  • Nguyen Thi Mai nstitute of Materials Science, VAST, 18 Hoang Quoc Viet, Cau Giay, Ha Noi, Viet Nam
  • Nguyen Thanh Tung nstitute of Materials Science, VAST, 18 Hoang Quoc Viet, Cau Giay, Ha Noi, Viet Nam
  • Ngo Tuan Cuong nstitute of Materials Science, VAST, 18 Hoang Quoc Viet, Cau Giay, Ha Noi, Viet Nam

DOI:

https://doi.org/10.15625/2525-2518/56/1/10506

Keywords:

silicon clusters, gas phase clusters, density-functional theory

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 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.

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Published

30-01-2018

How to Cite

[1]
N. T. Mai, N. T. Tung, and N. T. Cuong, “Stability and magnetic properties of isomorphous substituted Si7-xMnx+”, Vietnam J. Sci. Technol., vol. 56, no. 1, pp. 64–70, Jan. 2018.

Issue

Section

Materials

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