@article{Thúy Kiều_Duyên_Hiền_Nhung_Ngân_Dương_Thạch_2020, title={Nature of bonding in Si2M clusters doped with monovalent metals (M = Li, Na, K, Cu, and Cr)}, volume={129}, url={https://jos.hueuni.edu.vn/index.php/hujos-ns/article/view/5456}, DOI={10.26459/hueuni-jns.v129i1C.5456}, abstractNote={<p>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 Si<sub>2</sub>M (M = Li, Na, K, Cu, and Cr). The results reveal that the most stable isomers of Si<sub>2</sub>M have isosceles triangle structure with the <em>C</em><sub>2v</sub> symmetry, existing in two quasi-degenerate electronic states of A<sub>1</sub> and B<sub>1 </sub>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 Si<sub>2</sub> 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 Si<sub>2</sub> moiety. The Si<sub>2</sub>Cr cluster is the most stable in the considered clusters.</p>}, number={1C}, journal={Hue University Journal of Science: Natural Science}, author={Thúy Kiều, Nguyễn Thị and Duyên, Phạm Thị Thùy and Hiền, Võ Thị Thanh and Nhung, Phạm Thị Hồng and Ngân, Vũ Thị and Dương, Trần and Thạch, Phạm Ngọc}, year={2020}, month={Jun.}, pages={77-83} }