Nature of bonding in Si2M clusters doped with monovalent metals (M = Li, Na, K, Cu, and Cr)
Vol. 129 No. 1C (2020), Original Article
Vol. 129 No. 1C (2020)

Nature of bonding in Si2M clusters doped with monovalent metals (M = Li, Na, K, Cu, and Cr)

Original Article
https://doi.org/10.26459/hueuni-jns.v129i1C.5456
Published 2020-06-30
Nguyen Thi Thuy Kieu
Laboratory of Computational Chemistry and Modelling, Department of Chemistry, Quy Nhon University, 170 An Duong Vuong, Nguyen Van Cu, Quy Nhon, Vietnam
Pham Thi Thuy Duyen
Laboratory of Computational Chemistry and Modelling, Department of Chemistry, Quy Nhon University, 170 An Duong Vuong, Nguyen Van Cu, Quy Nhon, Vietnam
Vo Thi Thanh Hien
Laboratory of Computational Chemistry and Modelling, Department of Chemistry, Quy Nhon University, 170 An Duong Vuong, Nguyen Van Cu, Quy Nhon, Vietnam
Pham Thi Hong Nhung
Laboratory of Computational Chemistry and Modelling, Department of Chemistry, Quy Nhon University, 170 An Duong Vuong, Nguyen Van Cu, Quy Nhon, Vietnam
Vu Thi Ngan
Laboratory of Computational Chemistry and Modelling, Department of Chemistry, Quy Nhon University, 170 An Duong Vuong, Nguyen Van Cu, Quy Nhon, Vietnam
Tran Duong
University of Education, Hue University, 34 Le Loi St., Hue, Vietnam
Pham Ngoc Thach
Laboratory of Computational Chemistry and Modelling, Department of Chemistry, Quy Nhon University, 170 An Duong Vuong, Nguyen Van Cu, Quy Nhon, Vietnam
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How to Cite

1.
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 2024Nov.14];129(1C):77-83. Available from: http://222.255.146.83/index.php/hujos-ns/article/view/5456
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Abstract

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.

https://doi.org/10.26459/hueuni-jns.v129i1C.5456
PDF (Vietnamese)

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