Nature of bonding in Si2M clusters doped with monovalent metals (M = Li, Na, K, Cu, and Cr)
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Thúy Kiều NT, Duyên PTT, Hiền VTT, Nhung PTH, Ngân VT, Dương T, Thạch PN. Nature of bonding in Si2M clusters doped with monovalent metals (M = Li, Na, K, Cu, and Cr). hueuni-jns [Internet]. 2020Jun.30 [cited 2024May18];129(1C):77-83. Available from:


The density functional theory at the B3P86/6-311+G(d) level was used to study the geometric structures, stability, and chemical bonding of doped silicon clusters Si2M (M = Li, Na, K, Cu, and Cr). The results reveal that the most stable isomers of Si2M have isosceles triangle structure with the C2v symmetry, existing in two quasi-degenerate electronic states of A1 and B1 at the same spin multiplicity (doublet or quintet). The Si–M bonds are mainly formed via the electron transfer from the AO-s of M atoms to the Si2 moiety in the case of M being Li, Na, and K, while via the overlap between AO-s and AO-3d of Cu, Cr atoms and the MO-s of the Si2 moiety. The Si2Cr cluster is the most stable in the considered clusters.
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